9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol

• ChemBase编号: 130163
• 分子式: C56H42O12
• 平均质量: 906.92548
• 单一同位素质量: 906.26762678
• SMILES: c1cc(ccc1C1C(c2cc(cc3c2C(C(O3)c2ccc(cc2)O)c2cc(cc(c12)O)O)O)c1c(ccc(c1)/C=C/c1cc(cc2c1C(C(O2)c1ccc(cc1)O)c1cc(cc(c1)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C1C(c2cc(ccc2O)/C=C/c2cc(O)cc3c2C(c2cc(O)cc(c2)O)C(O3)c2ccc(cc2)O)c2cc(O)cc3c2C(c2c1c(O)cc(c2)O)C(O3)c1ccc(cc1)O
• InChI: InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H
• InChIKey: XAXVWWYPKOGXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^2,^7.0^1^4,^1^7]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
• IUPAC传统名: vitisin A (stilbenoid)
• 别名: R2-Viniferin; Vitisin A (stilbenoid)

登记号

• CAS号: 142449-89-6
• PubChem SID: 162224447
• PubChem CID: 16131430; 16155126
• 维基百科标题: Vitisin_A_(stilbenoid)

理论计算性质

• Acid pKa: 8.642922
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): 11.012355
• LogD (pH = 7.4): 10.988119
• Log P: 11.012665
• 摩尔折射率: 256.1336 cm^3
• 极化性: 96.99139 Å^3
• 极化表面积: 220.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false