4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2S,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol

• ChemBase编号: 304504
• 分子式: C42H50O16
• 平均质量: 810.8368
• 单一同位素质量: 810.30988552
• SMILES: [C@@H]1(OC[C@H](OC[C@H]1[C@H]1CO[C@@H](CO[C@H]1c1cc(c(c(c1)OC)O)OC)C(c1ccc(c(c1)OC)O)O)C(c1ccc(c(c1)OC)O)O)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@@H]1OC[C@H](OC[C@@H]1[C@@H]1CO[C@@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)O)C(c1ccc(c(c1)OC)O)O)C(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3/t25-,26+,35-,36-,37?,38?,41+,42-/m0/s1
• InChIKey: LXZQSRKEZKPRBC-XUZNAACNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2S,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
• IUPAC传统名: 4-[(2S,5S,6R)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-6-[(2S,5R,6S)-2-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dioxepan-6-yl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
• 别名: BBP00709

理论计算性质

• Acid pKa: 8.90579
• 质子受体: 16
• 质子供体: 6
• LogD (pH = 5.5): 3.253634
• LogD (pH = 7.4): 3.2404196
• Log P: 3.2538033
• 摩尔折射率: 207.4924 cm^3
• 极化性: 81.43269 Å^3
• 极化表面积: 213.68 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder