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

• ChemBase编号: 153222
• 分子式: C25H48O11
• 平均质量: 524.64202
• 单一同位素质量: 524.31966236
• SMILES: CCCCCCCCCCCCCO[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: CCCCCCCCCCCCCO[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/C25H48O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-33-24-22(32)20(30)23(17(15-27)35-24)36-25-21(31)19(29)18(28)16(14-26)34-25/h16-32H,2-15H2,1H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
• InChIKey: JZPRPDMVGIRGBV-IYBATYGCSA-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-(tridecyloxy)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-(tridecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: n-Tridecyl β-D-maltopyranoside; Tridecyl β-D-maltoside

登记号

• CAS号: 93911-12-7
• MDL号: MFCD08062386
• PubChem SID: 162247361
• PubChem CID: 9914777

理论计算性质

• Acid pKa: 11.939976
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 1.2647685
• LogD (pH = 7.4): 1.2647561
• Log P: 1.2647686
• 摩尔折射率: 128.3705 cm^3
• 极化性: 52.60999 Å^3
• 极化表面积: 178.53 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

• 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): C25H48O11