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

• ChemBase编号: 111148
• 分子式: C33H40O19
• 平均质量: 740.6593
• 单一同位素质量: 740.21637906
• SMILES: CC1OC(OCC2OC(Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)O
• InChI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
• InChIKey: PEFASEPMJYRQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC传统名: robinin
• 别名: Kaempferol-3-O-gal-rham-7-O-rham; Kaempferol-3-O-robinoside-7-O-rhamnoside; Kaempferol robinoside; ROBININ

登记号

• CAS号: 81992-85-0; 301-19-9
• PubChem SID: 162096547
• PubChem CID: 5351997; 5281693
• 维基百科标题: Robinin

理论计算性质

• Acid pKa: 8.101994
• 质子受体: 19
• 质子供体: 11
• LogD (pH = 5.5): -1.7874306
• LogD (pH = 7.4): -1.8676652
• Log P: -1.7863538
• 摩尔折射率: 168.7649 cm^3
• 极化性: 67.70727 Å^3
• 极化表面积: 304.21 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

• 熔点: 194°C