[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 305457
• 分子式: C39H40O17
• 平均质量: 780.7247
• 单一同位素质量: 780.22654982
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/c1ccc(cc1)O)O)CO)OC(=O)/C=C/c1ccc(cc1)O)O)O)COC(=O)/C=C/c1ccc(cc1)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O
• InChI: InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1
• InChIKey: SMVZSPTUXANNGQ-OHRRTPEXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: BBP01953; 2',4,6'-Tri-O-p-coumaroylsucrose

理论计算性质

• Acid pKa: 8.921126
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): 3.6619775
• LogD (pH = 7.4): 3.6492019
• Log P: 3.6621413
• 摩尔折射率: 193.4199 cm^3
• 极化性: 75.75663 Å^3
• 极化表面积: 268.43 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder