Name: 12-Ketochenodeoxycholic acid (Standard)
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HIT ID:HIT218785482
Cas No:2458-08-4
Common Name:12-Ketochenodeoxycholic acid (Standard)
Common Name:12-Ketochenodeoxycholic acid (Standard)
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
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
InChI key:MIHNUBCEFJLAGN-DMMBONCOSA-N

Molecular Formula:C24H38O5
Molecular Weight:406.563
Hydrogen Bond Donor (HBD):3
Hydrogen Bond Acceptor (HBA):5
LogP:3.39
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
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

12-Ketochenodeoxycholic acid 12 is a direct precursor of cholodeoxycholic acid (CDCA). 12-Ketochenodeoxycholic acid 12 supports bile acid biosynthesis studies since CDCA is used to dissolve cholesterol gallstones and exhibits chemotherapeutic properties, enabling scientific investigation into bile acid metabolism, gallstone dissolution pathways, and hepatobiliary disease intervention mechanisms with enhanced experimental applicability and translational value.

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