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

• ChemBase编号: 306172
• 分子式: C29H34O16
• 平均质量: 638.57066
• 单一同位素质量: 638.18468501
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1cc(c(cc1)OC)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-15(40-3)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
• InChIKey: VVSFMIXQNYRGMG-BDAFLREQSA-N

名称和登记号

名称

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

登记号

• CAS号: 20188-85-6

理论计算性质

• Acid pKa: 7.1483765
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -0.5865436
• LogD (pH = 7.4): -1.0177121
• Log P: -0.57697284
• 摩尔折射率: 149.1097 cm^3
• 极化性: 59.056038 Å^3
• 极化表面积: 243.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder