Glyco-Obeticholic acid
HIT212661545
sdf文件结构编辑类似物检索
HIT ID: HIT212661545
Cas No: 863239-60-5
分子式: C28H47NO5
分子量: 477.686
常用名: Glyco-Obeticholic acid
氢键受体数 (HBA): 5
氢键供体数 (HBD): 4
LogP: 3.4175637
IUPAC: 2-[(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid
IUPAC: 2-[(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid
SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)[C@H](CC)[C@]2([H])C[C@H](O)CC[C@]12C
SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)[C@H](CC)[C@]2([H])C[C@H](O)CC[C@]12C
InChI key: MTLPUOZJBFHNSO-FCWTVGIUSA-N
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