7-methoxy-2-(4-methoxyphenyl)-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: 305580
• 分子式: C28H32O14
• 平均质量: 592.54528
• 单一同位素质量: 592.1792057
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)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(cc1)OC
• InChI: InChI=1S/C28H32O14/c1-36-13-5-3-12(4-6-13)17-9-15(29)21-18(40-17)7-14(37-2)8-19(21)41-28-26(35)24(33)23(32)20(42-28)11-39-27-25(34)22(31)16(30)10-38-27/h3-9,16,20,22-28,30-35H,10-11H2,1-2H3/t16-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1
• InChIKey: ZTYIRUZJISZADH-AQLOEVPPSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2-(4-methoxyphenyl)-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: 7-methoxy-2-(4-methoxyphenyl)-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: 7,4'-Di-O-methylapigenin 5-O-xylosylglucoside

登记号

• CAS号: 221257-06-3

理论计算性质

• Acid pKa: 11.922481
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -1.0600917
• LogD (pH = 7.4): -1.0601046
• Log P: -1.0600915
• 摩尔折射率: 140.4737 cm^3
• 极化性: 55.879044 Å^3
• 极化表面积: 203.06 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: Powder