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Steroids and derivatives

Any of a large class of organic compounds with a characteristic molecular structure containing four rings of carbon atoms (three six-membered and one five) and associated derivatives; includes many hormones, alkaloids, and vitamins.

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1

Thermo Scientific Chemicals Chenodeoxycholic acid, 98%

CAS: 474-25-9 Molecular Formula: C24H40O4 Molecular Weight (g/mol): 392.58 MDL Number: MFCD00064142 InChI Key: RUDATBOHQWOJDD-BSWAIDMHSA-N Synonym: chenodexycholic acid,chenodeoxycholate anion,chenodeoxycholate 1-,3alpha, 7alpha-dihydroxy-5beta-cholanic acid,3alpha,7alpha-dihydroxy-5beta-cholan-24-oate,3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid anion,4r-4-3r,5s,7r,8r,9s,10s,13r,14s,17r-10,13-dimethyl-3,7-bis oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta a phenanthren-17-yl pentanoate,4r-4-3r,5s,7r,8r,9s,10s,13r,14s,17r-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta a phenanthren-17-yl pentanoate PubChem CID: 9548590 ChEBI: CHEBI:36234 IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

EDGE
PubChem CID 9548590
CAS 474-25-9
Molecular Weight (g/mol) 392.58
ChEBI CHEBI:36234
MDL Number MFCD00064142
SMILES [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C
Synonym chenodexycholic acid,chenodeoxycholate anion,chenodeoxycholate 1-,3alpha, 7alpha-dihydroxy-5beta-cholanic acid,3alpha,7alpha-dihydroxy-5beta-cholan-24-oate,3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid anion,4r-4-3r,5s,7r,8r,9s,10s,13r,14s,17r-10,13-dimethyl-3,7-bis oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta a phenanthren-17-yl pentanoate,4r-4-3r,5s,7r,8r,9s,10s,13r,14s,17r-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta a phenanthren-17-yl pentanoate
IUPAC Name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
InChI Key RUDATBOHQWOJDD-BSWAIDMHSA-N
Molecular Formula C24H40O4
2

Thermo Scientific Chemicals Cholic acid, 97%

CAS: 81-25-4 Molecular Formula: C24H40O5 MDL Number: MFCD00003672 InChI Key: BHQCQFFYRZLCQQ-OELDTZBJSA-N Synonym: cholic acid,cholalic acid,cholate,cholalin,colalin,cholsaeure,cholbam,cholicacid,cholic acid, 5beta,3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid PubChem CID: 221493 ChEBI: CHEBI:16359

PubChem CID 221493
CAS 81-25-4
ChEBI CHEBI:16359
MDL Number MFCD00003672
Synonym cholic acid,cholalic acid,cholate,cholalin,colalin,cholsaeure,cholbam,cholicacid,cholic acid, 5beta,3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid
InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Molecular Formula C24H40O5
4

Glycocholic acid hydrate, Thermo Scientific™

CAS: 1192657-83-2 Molecular Formula: C26H43NO6 Molecular Weight (g/mol): 465.63 MDL Number: MFCD06408004 InChI Key: RFDAIACWWDREDC-MTSIQNSJNA-N IUPAC Name: 2-(4-{4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)acetic acid hydrate SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O

CAS 1192657-83-2
Molecular Weight (g/mol) 465.63
MDL Number MFCD06408004
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O
IUPAC Name 2-(4-{4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)acetic acid hydrate
InChI Key RFDAIACWWDREDC-MTSIQNSJNA-N
Molecular Formula C26H43NO6
5

Cholic acid, 97%, Thermo Scientific Chemicals

CAS: 81-25-4 Molecular Formula: C24H40O5 Molecular Weight (g/mol): 408.579 MDL Number: MFCD00003672 InChI Key: BHQCQFFYRZLCQQ-OELDTZBJSA-N Synonym: cholic acid,cholalic acid,cholate,cholalin,colalin,cholsaeure,cholbam,cholicacid,cholic acid, 5beta,3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid PubChem CID: 221493 ChEBI: CHEBI:16359 IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

PubChem CID 221493
CAS 81-25-4
Molecular Weight (g/mol) 408.579
ChEBI CHEBI:16359
MDL Number MFCD00003672
SMILES CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Synonym cholic acid,cholalic acid,cholate,cholalin,colalin,cholsaeure,cholbam,cholicacid,cholic acid, 5beta,3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid
IUPAC Name (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Molecular Formula C24H40O5
7

Dexamethasone Acid, TRC

CAS: 37927-01-8 Molecular Formula: C21 H27 F O5 Molecular Weight (g/mol): 378.43 Synonym: (11β,16α,17α)-9-Fluoro-11,17-dihydroxy-16-methyl-3-oxo-androsta-1,4-diene-17-carboxylic Acid,(-)-Dexamethasone acid,9-Fluoro-11β,17-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid,Dexamethasone Sodium Phosphate Imp. G (EP) IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O

CAS 37927-01-8
Molecular Weight (g/mol) 378.43
SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
Synonym (11β,16α,17α)-9-Fluoro-11,17-dihydroxy-16-methyl-3-oxo-androsta-1,4-diene-17-carboxylic Acid,(-)-Dexamethasone acid,9-Fluoro-11β,17-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid,Dexamethasone Sodium Phosphate Imp. G (EP)
IUPAC Name (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Molecular Formula C21 H27 F O5
8

Prednienic Acid, TRC

CAS: 37927-29-0 Molecular Formula: C20 H26 O5 Molecular Weight (g/mol): 346.42 Synonym: Prednienic Acid,Prednisolone Impurity B, (11β,17α)-11,17-Dihydroxy-3-oxo-androsta-1,4-diene-17-carboxylic Acid; IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)O

CAS 37927-29-0
Molecular Weight (g/mol) 346.42
SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)O
Synonym Prednienic Acid,Prednisolone Impurity B, (11β,17α)-11,17-Dihydroxy-3-oxo-androsta-1,4-diene-17-carboxylic Acid;
IUPAC Name (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
Molecular Formula C20 H26 O5
9

Finasteride Acid, TRC

CAS: 104239-97-6 Molecular Formula: C19 H27 N O3 Molecular Weight (g/mol): 317.42 Synonym: 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-,4-Azaandrost-1-ene-17-carboxylic acid, 3-oxo-, (5α,17β)-,(5α,17β)-N-[(2,5-Bis(trifluoromethyl)-phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxylic acid,1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]-,3-Oxo-4-aza-5α-androst-1-ene-17-carboxylic acid,3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid,Dutasteride Imp A (EP) IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)O

CAS 104239-97-6
Molecular Weight (g/mol) 317.42
SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)O
Synonym 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-,4-Azaandrost-1-ene-17-carboxylic acid, 3-oxo-, (5α,17β)-,(5α,17β)-N-[(2,5-Bis(trifluoromethyl)-phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxylic acid,1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, [4aR-(4aα,4bβ,6aα,7α,9aβ,9bα,11aβ)]-,3-Oxo-4-aza-5α-androst-1-ene-17-carboxylic acid,3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid,Dutasteride Imp A (EP)
IUPAC Name (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
Molecular Formula C19 H27 N O3
10

Nutriacholic Acid, TRC

CAS: 4651-67-6 Molecular Formula: C24 H38 O4 Molecular Weight (g/mol): 390.56 Synonym: 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid,3alpha-Hydroxy-7-oxo-5beta-cholanic Acid,3alpha-Hydroxy-7-oxo-5beta-cholanoic Acid,3alpha-Hydroxy-7-oxo-5beta-cholic Acid,5beta-Cholanic Acid-3alpha-ol-7-one,7-Ketochenodeoxycholic Acid,7-Ketolithocholic Acid,7-Oxo-3alpha-hydroxycholan-24-oic Acid,7-Oxolithocholic Acid,7-Keto-Lithocholic Acid,NSC 226118,3alpha-Hydroxy-7-oxo-5beta-cholanic Acid,3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid,(3alpha,5beta)-3-Hydroxy-7-oxo-cholan-24-oic Acid,Ursodeoxycholic Acid EP Impurity F; IUPAC Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

CAS 4651-67-6
Molecular Weight (g/mol) 390.56
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Synonym 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid,3alpha-Hydroxy-7-oxo-5beta-cholanic Acid,3alpha-Hydroxy-7-oxo-5beta-cholanoic Acid,3alpha-Hydroxy-7-oxo-5beta-cholic Acid,5beta-Cholanic Acid-3alpha-ol-7-one,7-Ketochenodeoxycholic Acid,7-Ketolithocholic Acid,7-Oxo-3alpha-hydroxycholan-24-oic Acid,7-Oxolithocholic Acid,7-Keto-Lithocholic Acid,NSC 226118,3alpha-Hydroxy-7-oxo-5beta-cholanic Acid,3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid,(3alpha,5beta)-3-Hydroxy-7-oxo-cholan-24-oic Acid,Ursodeoxycholic Acid EP Impurity F;
IUPAC Name (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula C24 H38 O4
11

Deoxycholic Acid, TRC

CAS: 83-44-3 Molecular Formula: C24 H40 O4 Molecular Weight (g/mol): 392.57 Synonym: Cholan-24-oic acid, 3,12-dihydroxy-, (3α,5β,12α)-,5β-Cholan-24-oic acid, 3α,12α-dihydroxy- (8CI),(3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid,17β-[1-Methyl-3-carboxypropyl]-etiocholane-3α,12α-diol,3α,12α-Dihydroxy-5β-cholan-24-oic acid,3α,12α-Dihydroxy-5β-cholanic acid,3α,12α-Dihydroxy-5β-cholanoic acid,3α,12α-Dihydroxycholanic acid,5β-Cholanic acid-3α,12α-diol,5β-Deoxycholic acid,7-Deoxycholic acid,ATX 101,Cholerebic,Cholic acid, deoxy-,Cholorebic,Degalol,Deoxycholatic acid,Deoxycholic acid,Desoxycholic acid,Droxolan,Kybella,NSC 8797,Pyrochol,Septochol IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

CAS 83-44-3
Molecular Weight (g/mol) 392.57
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Synonym Cholan-24-oic acid, 3,12-dihydroxy-, (3α,5β,12α)-,5β-Cholan-24-oic acid, 3α,12α-dihydroxy- (8CI),(3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid,17β-[1-Methyl-3-carboxypropyl]-etiocholane-3α,12α-diol,3α,12α-Dihydroxy-5β-cholan-24-oic acid,3α,12α-Dihydroxy-5β-cholanic acid,3α,12α-Dihydroxy-5β-cholanoic acid,3α,12α-Dihydroxycholanic acid,5β-Cholanic acid-3α,12α-diol,5β-Deoxycholic acid,7-Deoxycholic acid,ATX 101,Cholerebic,Cholic acid, deoxy-,Cholorebic,Degalol,Deoxycholatic acid,Deoxycholic acid,Desoxycholic acid,Droxolan,Kybella,NSC 8797,Pyrochol,Septochol
IUPAC Name (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula C24 H40 O4
12

Cholic Acid, TRC

CAS: 81-25-4 Molecular Formula: C24 H40 O5 Molecular Weight (g/mol): 408.57 Synonym: Cholic Acid,(3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid,Cholic acid,17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol,3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid,3α,7α,12α-Trihydroxy-5β-cholanic acid,3α,7α,12α-Trihydroxy-5β-cholanoic acid,3α,7α,12α-Trihydroxy-β-cholanic acid,3α,7α,12α-Trihydroxycholanic acid,5β-Cholanic acid-3α,7α,12α-triol,5β-Cholic acid,Cholalic acid,Cholalin,Colalin,E 1000,NSC-6135,Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)- IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

CAS 81-25-4
Molecular Weight (g/mol) 408.57
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Synonym Cholic Acid,(3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid,Cholic acid,17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol,3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid,3α,7α,12α-Trihydroxy-5β-cholanic acid,3α,7α,12α-Trihydroxy-5β-cholanoic acid,3α,7α,12α-Trihydroxy-β-cholanic acid,3α,7α,12α-Trihydroxycholanic acid,5β-Cholanic acid-3α,7α,12α-triol,5β-Cholic acid,Cholalic acid,Cholalin,Colalin,E 1000,NSC-6135,Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)-
IUPAC Name (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula C24 H40 O5
13

Chenodeoxycholic Acid, TRC

CAS: 474-25-9 Molecular Formula: C24 H40 O4 Molecular Weight (g/mol): 392.57 Synonym: Chenodeoxycholic acid,3α,7α-dihydroxy-5β-cholan-24-oic acid IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

CAS 474-25-9
Molecular Weight (g/mol) 392.57
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Synonym Chenodeoxycholic acid,3α,7α-dihydroxy-5β-cholan-24-oic acid
IUPAC Name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula C24 H40 O4
14

Glycohyodeoxycholic Acid, TRC

CAS: 13042-33-6 Molecular Formula: C26 H43 N O5 Molecular Weight (g/mol): 449.62 Synonym: N-[(3α,5β,6α)-3,6-Dihydroxy-24-oxocholan-24-yl]glycine,N-(3α,6α-Dihydroxy-5β-cholan-24-oyl)glycine,Glycine Hyodeoxycholate,Glycylhyodeoxycholic Acid; IUPAC Name: 2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

CAS 13042-33-6
Molecular Weight (g/mol) 449.62
SMILES C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Synonym N-[(3α,5β,6α)-3,6-Dihydroxy-24-oxocholan-24-yl]glycine,N-(3α,6α-Dihydroxy-5β-cholan-24-oyl)glycine,Glycine Hyodeoxycholate,Glycylhyodeoxycholic Acid;
IUPAC Name 2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Molecular Formula C26 H43 N O5
15

Ursocholic Acid, TRC

CAS: 2955-27-3 Molecular Formula: C24 H40 O5 Molecular Weight (g/mol): 408.57 Synonym: (3alpha,5beta,7beta,12alpha)-3,7,12-Trihydroxycholan-24-oic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholanoic acid,3alpha,7beta,12alpha-Trihydroxycholanic acid,7-Epicholic acid,7beta-Hydroxyisocholic acid,Ursocholic acid IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

CAS 2955-27-3
Molecular Weight (g/mol) 408.57
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Synonym (3alpha,5beta,7beta,12alpha)-3,7,12-Trihydroxycholan-24-oic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid,3alpha,7beta,12alpha-Trihydroxy-5beta-cholanoic acid,3alpha,7beta,12alpha-Trihydroxycholanic acid,7-Epicholic acid,7beta-Hydroxyisocholic acid,Ursocholic acid
IUPAC Name (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Formula C24 H40 O5