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

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

Also Known As: 3,7-Diketocholic acid|Cholic Acid Impurity 13|Cholic Acid Impurity 20|Ursodeoxycholic acid impurity 43|12alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid|J1.040.203D|12alpha-Hydroxy-3,7-dioxo-5beta-cholanic acid|12alpha-Hydroxy-3,7-diketo-5beta-cholanic acid|3,7-Dioxo-12alpha-hydroxy-5beta-cholan-24-oic acid|5beta-Cholanic acid-12alpha-ol-3,7-dione methyl ester|(5I(2),12I+/-)-12-Hydroxy-3,7-dioxocholan-24-oic acid|(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid|(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11S,11aR)-11-hydroxy-9a,11a-dimethyl-4,7-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid|(R)-4-((5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3,7-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	2304-92-9
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)O)C