Tauro-β-muricholic acid
HIT217583853
sdf文件结构编辑类似物检索
HIT ID: HIT217583853
Cas No: 25696-60-0
分子式: C26H45NO7S
分子量: 515.71
常用名: Tauro-β-muricholic acid
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-[(4R)-4-[(1R,3aS,3bS,4R,5S,5aR,7R,9aR,9bS,11aR)-4,5,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
IUPAC: 2-[(4R)-4-[(1R,3aS,3bS,4R,5S,5aR,7R,9aR,9bS,11aR)-4,5,7-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI key: XSOLDPYUICCHJX-UZUDEGBHSA-N
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