1beta-Hydroxycholic acid

(4R)-4-[(1R,3S,5S,7R,8S,9S,10S,12S,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: 1beta-Hydroxycholic acid|1b-Hydroxycholate|1b-Hydroxycholic acid|1I(2)-Hydroxycholic acid|1,3,7,12-Tetrahydroxycholanoic acid|-1,3,7,12-tetrahydroxy-Cholan-24-oicacid|1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid|1b,3a,7a,12a-Tetrahydroxy-5b-cholanoate|1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid|1b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid|(4R)-4-[(1R,3S,5S,7R,8S,9S,10S,12S,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|1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oate|(4R)-4-[(1R,3aS,3bS,4R,5aS,7S,9R,9aS,9bS,11S,11aR)-4,7,9,11-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

Molecular Formula	C24H40O6
Molecular Weight	424.2825 g/mol
LogP	2.4195
Topological Polar Surface Area	118.22 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	5
Rotatable Bonds	4
Exact Mass	424.2825
Monoisotopic Mass	424.2825
Heavy Atoms	30
Complexity	668.0816

Chemical Identifiers

CAS Number	80875-94-1
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C