7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid

(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Also Known As: Cholic Acid Impurity 21|Cholic Aicd Impurity 17|Urosodeoxycholic Acid Impurity 53|7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid|J1.040.205K|7alpha-hydroxy-3,12-diketo-5beta-cholanic acid|3,12-Dioxo-7alpha-hydroxy-5beta-cholan-24-oic acid|(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid|(4R)-4-[(1R,3aS,3bR,4R,5aR,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid|(R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Molecular Formula	C24H36O5
Molecular Weight	404.2563 g/mol
LogP	3.8651
Topological Polar Surface Area	91.67 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	404.2563
Monoisotopic Mass	404.2563
Heavy Atoms	29
Complexity	716.0596

Chemical Identifiers

CAS Number	2304-91-8
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C