3,3'-Di-O-methylellagic acid-4'-O-β-D-glucopyranoside
HIT104548602
sdf文件结构编辑类似物检索
HIT ID: HIT104548602
Cas No: 51803-68-0
分子式: C22H20O13
分子量: 492.389
常用名: 3,3'-Di-O-methylellagic acid-4'-O-β-D-glucopyranoside
常用名: 3,3'-Di-O-methylellagic acid-4'-O-β-D-glucopyranoside
氢键受体数 (HBA): 11
氢键供体数 (HBD): 5
LogP: -0.96
IUPAC: 6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
IUPAC: 6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES: COc1c(O)cc2c3c1oc(=O)c1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(oc2=O)c31
SMILES: COc1c(O)cc2c3c1oc(=O)c1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(oc2=O)c31
InChI key: PNYQFRZBMVRYFC-CGWYSGAGSA-N
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