1,3,7,12-Tetrahydroxycholan-24-oic acid

(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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

Also Known As: CA-1beta-ol|1beta-Hydroxycholic acid|1beta-Hydroxycholate|1,3,7,12-Thca|1,3,7,12-Tetrahydroxycholanoic acid|1,3,7,12-tetrahydroxycholan-24-oic acid|1,3,7,12-Tetrahydroxycholanoate|KST-1B7885|1,3,7,12-Tetrahydroxycholan-24-oate|Cholan-24-oic acid, 1,3,7,12-tetrahydroxy-|1,3,7,12-tetrahydroxy-Cholan-24-oate|1,3,7,12-tetrahydroxy-Cholan-24-oic acid|(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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|(4R)-4-((8S,9S,10S,13R,14S,17R)-1,3,7,12-Tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|(4R)-4-((8S,9S,10S,13R,14S,17R)-1,3,7,12-Tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid

Molecular Formula	C24H40O6
Molecular Weight	424.2825 g/mol
LogP	2.6
Topological Polar Surface Area	118.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	424.2825
Monoisotopic Mass	424.2825
Heavy Atoms	30
Complexity	668.0

Chemical Identifiers

CAS Number	70832-64-3
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C
InChIKey	UYVVLXVBEQAATF-KBXJPTNGSA-N