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

• ChemBase编号: 161952
• 分子式: C19H28O14S
• 平均质量: 512.48222
• 单一同位素质量: 512.11997658
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)OCc1ccccc1)O)O)O)OS(=O)(=O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)O)O
• InChI: InChI=1S/C19H28O14S/c20-6-10-12(22)17(33-34(26,27)28)15(25)19(30-10)32-16-11(7-21)31-18(14(24)13(16)23)29-8-9-4-2-1-3-5-9/h1-5,10-25H,6-8H2,(H,26,27,28)/t10-,11-,12+,13-,14-,15-,16-,17+,18-,19+/m1/s1
• InChIKey: FZRNAGXWPBGNPZ-OVEGTFSFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• IUPAC传统名: [(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• 别名: Phenylmethyl 4-O-(3-O-Sulfo-β-D-galactopyranosyl)-β-D-glucopyranoside; Benzyl 3'-Sulfo-β-D-lactoside

登记号

• CAS号: 753443-09-3
• PubChem SID: 162256087
• PubChem CID: 71313931

理论计算性质

• Acid pKa: -1.9447182
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -4.6571846
• LogD (pH = 7.4): -4.6572003
• Log P: -4.094858
• 摩尔折射率: 107.6923 cm^3
• 极化性: 45.15819 Å^3
• 极化表面积: 221.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 140°C dec.