Quinupristin
HIT212686662
sdf文件结构编辑类似物检索
HIT ID: HIT212686662
Cas No: 120138-50-3
分子式: C53H67N9O10S
分子量: 1022.23
常用名: Quinupristin
氢键受体数 (HBA): 12
氢键供体数 (HBD): 4
LogP: 2.1781592
IUPAC: N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
IUPAC: N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
SMILES: [H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@]([H])(Cc1ccc(cc1)N(C)C)N(C)C2=O)c1ccccc1
SMILES: [H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@]([H])(Cc1ccc(cc1)N(C)C)N(C)C2=O)c1ccccc1
InChI key: WTHRRGMBUAHGNI-LCYNINFDSA-N
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