12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Also Known As: 3-oxodeoxycholic acid|3-oxodeoxycholate|3-Oxo Deoxycholic Acid|3-Dehydrodeoxycholate|3-dehydrodeoxycholic acid|3-Keto-DCA|12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid|Deoxycholic acid Impurity 19|12a-Hydroxy-3-oxo-5b-cholanoate|12alpha-Hydroxy-3-oxo-5beta-cholanoic acid|12a-Hydroxy-3-oxo-5b-cholanoic acid|3-Oxo-12a-hydroxy-5b-cholanoic Acid|12a-Hydroxy-3-oxo-5b-cholan-24-Oate|12alpha-Hydroxy-3-oxo-5beta-cholanoate|3-Oxo-12-hydroxy-5-cholanoic Acid|3-Oxo-12alpha-hydroxy-5beta-cholanoic Acid|12a-Hydroxy-3-keto-5b-cholan-24-Oate|12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACID|(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acid|HY-W391635|12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid|12a-Hydroxy-3-keto-5b-cholan-24-Oic acid|(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate|12alpha-Hydroxy-3-keto-5beta-cholan-24-Oate|12alpha-hydroxy-3-keto-5beta-cholanic acid|(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid|12alpha-hydroxy-3-keto-5beta-cholan-24-oic acid|12alpha-hydroxy-3-oxo-5beta-cholan-24-oate|12-alpha-hydroxy-3-oxo-5-beta-cholanoic acid|3-OXO-12.ALPHA.-HYDROXYCHOLAN-24-OIC ACID|3-oxo-12|A-hydroxy-5|A-cholan-24-oic acid|(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oate
| Molecular Formula | C24H38O4 |
|---|---|
| Molecular Weight | 390.277 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 390.277 |
| Monoisotopic Mass | 390.277 |
| Heavy Atoms | 28 |
| Complexity | 645.0 |
Chemical Identifiers
| CAS Number | 7149-10-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C |
| InChIKey | WMUMZOAFCDOTRW-OVEHVULHSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid (CAS 7149-10-2), with molecular formula C24H38O4 and molecular weight 390.277 g/mol. IUPAC: (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.