Cholic acid sodium hydrate
HIT218721228
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HIT ID: HIT218721228
Cas No: 206986-87-0;73163-53-8
分子式: C24H41NaO6
分子量: 448.576
常用名: Cholic acid sodium hydrate
氢键受体数 (HBA): 6
氢键供体数 (HBD): 5
LogP:
IUPAC: sodium (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate
IUPAC: sodium (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate
SMILES: O.[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O
SMILES: O.[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O
InChI key: MUVVIYFKOVLQHL-RCVKHMDESA-M
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