Andrographiside
HIT105809929
sdf文件结构编辑类似物检索
HIT ID: HIT105809929
Cas No: 82209-76-5
分子式: C26H40O10
分子量: 512.596
常用名: Andrographiside
氢键受体数 (HBA): 9
氢键供体数 (HBD): 6
LogP: -0.109
IUPAC: (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
IUPAC: (3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
SMILES: C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CC[C@@]2(C)[C@H](C\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12
SMILES: C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CC[C@@]2(C)[C@H](C\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12
InChI key: VUEPOIYXKZTLMD-ANZZXSATSA-N
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