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

• ChemBase编号: 184018
• 分子式: C28H32O17
• 平均质量: 640.54348
• 单一同位素质量: 640.16394956
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(OC2C(C(C(C(O2)CO)O)O)O)cc1)OC)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
• InChIKey: VKVBSQRURLRCHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239928
• PubChem CID: 5901757

理论计算性质

• Acid pKa: 6.4372597
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -2.2670093
• LogD (pH = 7.4): -2.2670093
• Log P: -2.2670093
• 摩尔折射率: 145.9022 cm^3
• 极化性: 57.866455 Å^3
• 极化表面积: 274.75 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: Rare Genuine Natural Compounds