Aramchol
HIT212655820
sdf文件结构编辑类似物检索
HIT ID: HIT212655820
Cas No: 246529-22-6
分子式: C44H79NO5
分子量: 702.118
常用名: Aramchol
氢键受体数 (HBA): 5
氢键供体数 (HBD): 4
LogP: 10.452662
IUPAC: (4R)-4-[(1R,3aS,3bR,4R,5aS,7S,9aS,9bS,11S,11aR)-4,11-dihydroxy-7-icosanamido-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC: (4R)-4-[(1R,3aS,3bR,4R,5aS,7S,9aS,9bS,11S,11aR)-4,11-dihydroxy-7-icosanamido-9a,11a-dimethyl-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@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](CC[C@]12C)NC(=O)CCCCCCCCCCCCCCCCCCC
SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](CC[C@]12C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChI key: SHKXZIQNFMOPBS-OOMQYRRCSA-N
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