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

• ChemBase编号: 182527
• 分子式: C28H32O16
• 平均质量: 624.54408
• 单一同位素质量: 624.16903494
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(cc1)O)OC)OC1C(C(C(OC2C(C(C(C(O2)C)O)O)O)C(O1)CO)O)O
• Canonical SMILES: OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)43-25-16(8-29)42-28(23(38)21(25)36)44-26-19(34)17-13(32)6-11(30)7-15(17)41-24(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-23,25,27-33,35-38H,8H2,1-2H3
• InChIKey: UGRTULRMPFVUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

登记号

• PubChem SID: 164238437
• PubChem CID: 5908058

理论计算性质

• Acid pKa: 6.4361324
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -0.770122
• LogD (pH = 7.4): -1.7197423
• Log P: -0.7228669
• 摩尔折射率: 144.6274 cm^3
• 极化性: 57.173702 Å^3
• 极化表面积: 254.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds