Cinobufagin
HIT212657765
sdf文件结构编辑类似物检索
HIT ID: HIT212657765
Cas No: 470-37-1
分子式: C26H34O6
分子量: 442.552
常用名: Cinobufagin
氢键受体数 (HBA): 4
氢键供体数 (HBD): 1
LogP: 2.807737
IUPAC: (1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate
IUPAC: (1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate
SMILES: CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
SMILES: CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
InChI key: SCULJPGYOQQXTK-OLRINKBESA-N
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