(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 304509
• 分子式: C26H34O11
• 平均质量: 522.54156
• 单一同位素质量: 522.21011191
• SMILES: c1(C[C@H](c2c(c(cc(c2)/C=C/CO)OC)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)ccc(c(c1)OC)O
• Canonical SMILES: OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
• InChIKey: UFFRBCKYXMEITK-RUBGFCLFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: (-)-Icariside E5; Icariside E5

登记号

• CAS号: 126176-79-2

理论计算性质

• Acid pKa: 10.210076
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 0.08991894
• LogD (pH = 7.4): 0.08925952
• Log P: 0.08992735
• 摩尔折射率: 132.9636 cm^3
• 极化性: 51.836033 Å^3
• 极化表面积: 178.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder
• 比旋光度: -112

产品相关信息

• 纯度: 95.0