Batrachotoxin
HIT218850289
sdf文件结构编辑类似物检索
HIT ID: HIT218850289
Cas No:
分子式: C31H42N2O6
分子量: 538.685
常用名: Batrachotoxin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (1S)-1-[(1R,5R,6S,9R,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: (1S)-1-[(1R,5R,6S,9R,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILES: [H][C@]12CC=C3[C@@]45CC=C([C@H](C)OC(=O)c6c(C)c[nH]c6C)[C@]4(C[C@@H](O)[C@@]33O[C@](O)(CC[C@@]13C)C2)CN(C)CCO5
SMILES: [H][C@]12CC=C3[C@@]45CC=C([C@H](C)OC(=O)c6c(C)c[nH]c6C)[C@]4(C[C@@H](O)[C@@]33O[C@](O)(CC[C@@]13C)C2)CN(C)CCO5
InChI key: ISNYUQWBWALXEY-OMIQOYQYSA-N
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