3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid
(4R)-4-[(3R,5R,6S,7S,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: 3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid|3a,6b,7a,12a-Tetrahydroxy-5b-cholanoate|3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid|3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholanoic acid|(4R)-4-[(3R,5R,6S,7S,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|3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid|3alpha,6beta,7alpha,12alpha-tetrahydroxy bile acid (THBA)|3I+/-,6I(2),7I+/-,12I+/--Tetrahydroxy-5I(2)-cholanoic acid|(4R)-4-[(1R,3aS,3bR,4S,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 | 80875-93-0 |
|---|---|
| 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 |
Product Overview
3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid (CAS 80875-93-0), with molecular formula C24H40O6 and molecular weight 424.2825 g/mol. IUPAC: (4R)-4-[(3R,5R,6S,7S,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.