3alpha,6beta,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid

(4R)-4-[(3R,5R,6S,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-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: -3,6,7,12-tetrahydroxy-Cholan-24-oicacid|3a,6b,7b,12a-(OH)4-5b-cholanic acid|3a,6b,7b,12a-Tetrahydroxy-5b-cholanoate|3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid|3alpha,6beta,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid|3a,6b,7b,12a-tetrahydroxy-5b-Cholanic acid|3alpha,6beta,7beta,12alpha-Tetrahydroxy-5beta-cholanoic acid|(4R)-4-[(3R,5R,6S,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-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|(3alpha,5beta,6beta,7beta,12alpha)-3,6,7,12-Tetrahydroxycholan-24-oic acid|(3I+/-,5I(2),6I(2),7I(2),12I+/-)-3,6,7,12-Tetrahydroxycholan-24-oic acid|Cholan-24-oic acid, 3,6,7,12-tetrahydroxy-, (3alpha,5beta,6beta,7beta,12alpha)-|(4R)-4-[(1R,3aS,3bR,4R,5S,5aR,7R,9aR,9bS,11S,11aR)-4,5,7,11-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	75110-48-4
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@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C