2-(3,4-dimethoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 305587
• 分子式: C29H34O15
• 平均质量: 622.57126
• 单一同位素质量: 622.18977039
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC
• Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1
• InChIKey: OQEZCWWFGXYLQY-YUYUGGDUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• 别名: Lethedioside A

登记号

• CAS号: 221289-31-2

理论计算性质

• Acid pKa: 11.922437
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -1.217763
• LogD (pH = 7.4): -1.2177758
• Log P: -1.2177628
• 摩尔折射率: 146.9369 cm^3
• 极化性: 58.43749 Å^3
• 极化表面积: 212.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder