Surfactin
HIT212659529
sdf文件结构编辑类似物检索
HIT ID: HIT212659529
Cas No: 24730-31-2
分子式: C53H93N7O13
分子量: 1036.363
常用名: Surfactin
氢键受体数 (HBA): 12
氢键供体数 (HBD): 9
LogP: 6.2414646
IUPAC: 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
IUPAC: 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
SMILES: CC(C)CCCCCCCCCC1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
SMILES: CC(C)CCCCCCCCCC1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI key: NJGWOFRZMQRKHT-VKBYPPDESA-N
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