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

• ChemBase编号: 161636
• 分子式: C19H28O11
• 平均质量: 432.41902
• 单一同位素质量: 432.16316172
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)OCc1ccccc1)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](OCc2ccccc2)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C19H28O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10?,11?,12-,13-,14+,15?,16?,17+,18+,19-/m0/s1
• InChIKey: UMOKGHPPSFCSDC-CSZNIZKZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-{[(3S,4R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,4S,5R)-2-{[(3S,4R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Phenylmethyl 4-O-β-D-Galactopyranosyl-β-D-glucopyranoside; Benzyl 4-O-β-D-Galactopyranosyl-β-D-glucopyranoside; Benzyl β-D-Lactoside

登记号

• CAS号: 18404-72-3
• PubChem SID: 162255771
• PubChem CID: 71313852

理论计算性质

• Acid pKa: 11.939712
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -2.3357754
• LogD (pH = 7.4): -2.3357878
• Log P: -2.3357751
• 摩尔折射率: 97.7005 cm^3
• 极化性: 40.217133 Å^3
• 极化表面积: 178.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Warm Methanol; Water
• 外观: White Solid
• 熔点: 169-171°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B281625

A nonionic detergent for the solubilization of membrane bound protein.

参考文献

• Ly, H., et al.: Biochem., 41, 6572 (2002)
• Liu, Y., et al.: Chem. & Biol., 14, 847 (2002)
• Xia, C., et al.: J. Med. Chem., 50, 3489 (2002)