[(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-phenylprop-2-enoate

• ChemBase编号: 304827
• 分子式: C29H34O15
• 平均质量: 622.57126
• 单一同位素质量: 622.18977039
• 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/c1ccccc1)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/c3ccccc3)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)C)O
• InChI: InChI=1S/C29H34O15/c1-11(31)16-21(35)17(28-26(40)24(38)19(33)13(9-30)43-28)23(37)18(22(16)36)29-27(41)25(39)20(34)14(44-29)10-42-15(32)8-7-12-5-3-2-4-6-12/h2-8,13-14,19-20,24-30,33-41H,9-10H2,1H3/b8-7+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
• InChIKey: FUAIIEXBTCVGEO-SKCNKXEMSA-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-phenylprop-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-phenylprop-2-enoate
• 别名: BBP01128

理论计算性质

• Acid pKa: 7.137242
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -0.57037234
• LogD (pH = 7.4): -1.0105608
• Log P: -0.5605537
• 摩尔折射率: 148.2078 cm^3
• 极化性: 58.301796 Å^3
• 极化表面积: 264.13 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