Rehmannioside A
HIT212657883
sdf文件结构编辑类似物检索
HIT ID: HIT212657883
Cas No: 81720-05-0
分子式: C21H32O15
分子量: 524.472
常用名: Rehmannioside A
氢键受体数 (HBA): 15
氢键供体数 (HBD): 9
LogP: -5.202639
IUPAC: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
IUPAC: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI key: DTNSOISBYQKHCS-PHLAQERCSA-N
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