5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-{[(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: 184180
• 分子式: C29H34O15
• 平均质量: 622.57126
• 单一同位素质量: 622.18977039
• SMILES: c12c(=O)cc(oc2cc(c(c1O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC
• InChI: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
• InChIKey: DUXQKCCELUKXOE-CBBZIXHGSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-{[(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-6-methoxy-2-(4-methoxyphenyl)-7-{[(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

登记号

• PubChem SID: 164240090
• PubChem CID: 168849

理论计算性质

• Acid pKa: 9.088063
• 质子受体: 15
• 质子供体: 7
• LogD (pH = 5.5): -0.29719296
• LogD (pH = 7.4): -0.30581892
• Log P: -0.29708186
• 摩尔折射率: 146.8734 cm^3
• 极化性: 58.372124 Å^3
• 极化表面积: 223.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds