[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 158915
• 分子式: C22H33NO15
• 平均质量: 551.49512
• 单一同位素质量: 551.18501936
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](OC([C@H]1NC(=O)C)O)CO)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C22H33NO15/c1-8(25)23-15-18(16(30)13(6-24)36-21(15)31)38-22-20(35-12(5)29)19(34-11(4)28)17(33-10(3)27)14(37-22)7-32-9(2)26/h13-22,24,30-31H,6-7H2,1-5H3,(H,23,25)/t13-,14-,15-,16-,17+,18-,19+,20-,21?,22+/m1/s1
• InChIKey: BDTCKZAWGSBKOX-KENYLOGBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 2-Acetamido-2-deoxy-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl) D-glucopyranose

登记号

• CAS号: 191532-23-7
• PubChem SID: 162253050
• PubChem CID: 71312737

理论计算性质

• Acid pKa: 11.5199175
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -3.226909
• LogD (pH = 7.4): -3.22694
• Log P: -3.2269084
• 摩尔折射率: 116.044 cm^3
• 极化性: 48.627075 Å^3
• 极化表面积: 222.68 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: White Powder