[(2R,3S,4R,5R,6S)-6-{3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 304846
• 分子式: C29H34O16
• 平均质量: 638.57066
• 单一同位素质量: 638.18468501
• SMILES: c1(c(c(c(c(c1C(=O)C)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)C)O
• InChI: InChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
• InChIKey: MSLSWPAAVDZZIW-GGFGXKLCSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-6-{3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-6-{3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: BBP01162

理论计算性质

• Acid pKa: 7.1348696
• 质子受体: 15
• 质子供体: 11
• LogD (pH = 5.5): -0.8643456
• LogD (pH = 7.4): -0.8817532
• Log P: -0.86411905
• 摩尔折射率: 150.1887 cm^3
• 极化性: 58.974808 Å^3
• 极化表面积: 284.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder