(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 154627
• 分子式: C26H50O11
• 平均质量: 538.6686
• 单一同位素质量: 538.33531242
• SMILES: CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-25-23(33)21(31)24(18(16-28)36-25)37-26-22(32)20(30)19(29)17(15-27)35-26/h17-33H,2-16H2,1H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
• InChIKey: UKPROSIGWJBJGA-IWODYCRQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: n-Tetradecyl β-D-maltopyranoside; Tetradecyl-β-D-maltoside

登记号

• CAS号: 18449-82-6
• MDL号: MFCD00171704
• Beilstein号: 5458950
• PubChem SID: 162248765
• PubChem CID: 9937070

理论计算性质

• Acid pKa: 11.939976
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 1.7093371
• LogD (pH = 7.4): 1.7093248
• Log P: 1.7093374
• 摩尔折射率: 132.9715 cm^3
• 极化性: 54.436306 Å^3
• 极化表面积: 178.53 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL, clear, colorless

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥99.0% (TLC)
• 简要说明: non-ionic
• Empirical Formula (Hill Notation): C26H50O11