HIT ID: HIT218785482

Cas No: 2458-08-4

分子式: C24H38O5

分子量: 406.563

常用名: 12-ketochenodeoxycholic acid, 12-Ketochenodeoxycholic acid

氢键受体数 (HBA): 5

氢键供体数 (HBD): 3

LogP: 3.39

IUPAC: (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

InChI key: MIHNUBCEFJLAGN-DMMBONCOSA-N