7-Ketolithocholic acid
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Also Known As: 7-Ketolithocholic acid|Nutriacholic acid|7-Oxolithocholic acid|3alpha-Hydroxy-7-oxo-5beta-cholanic acid|Obeticholic acid A|7-keto LCA|7-Keto-LCA|7-oxo-LCA|3a-Hydroxy-7-oxo-5b-cholanic acid|7-keto lithocholic acid|7-keto-lithocholic acid|7-Ketochenodeoxycholic acid|3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid|7-oxo-chenodeoxycholic acid|Ursodeoxycholic Acid EP Impurity F|3-Hydroxy-7-ketocholanic acid|3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid|EINECS 225-083-2|AMY1798|MSK2862|3alpha-Hydroxy-7-ketocholanic acid|3-Hydroxy-7-oxocholan-24-oic acid|3a-Hydroxy-7-oxo-5ss-cholanic Acid|6376AB|7-oxo-3alpha-hydroxycholan-24-oic acid|3 alpha-ol-7-one-5 beta-cholanoic acid
| Molecular Formula | C24H38O4 |
|---|---|
| Molecular Weight | 390.277 g/mol |
| LogP | 4.6 |
| 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 | 863239-59-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
| InChIKey | DXOCDBGWDZAYRQ-AURDAFMXSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
7-Ketolithocholic acid (CAS 863239-59-2), with molecular formula C24H38O4 and molecular weight 390.277 g/mol. IUPAC: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.