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

• ChemBase编号: 173196
• 分子式: C23H36N2O14
• 平均质量: 564.53694
• 单一同位素质量: 564.21665384
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)NC(=O)C)O)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@@H](OC)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)O)NC(=O)C
• InChI: InChI=1S/C23H36N2O14/c1-9(27)24-16-18(32)19(14(7-26)37-22(16)33-6)39-23-17(25-10(2)28)21(36-13(5)31)20(35-12(4)30)15(38-23)8-34-11(3)29/h14-23,26,32H,7-8H2,1-6H3,(H,24,27)(H,25,28)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
• InChIKey: XLIQWEWKKALGPG-LQNYZTQFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Methyl 2-Acetamido-4-O-(2-acetamido-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-2-deoxy-β-D-glucopyranoside

登记号

• CAS号: 97242-82-5
• PubChem SID: 164229106
• PubChem CID: 71750155

理论计算性质

• Acid pKa: 11.856234
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -3.3129432
• LogD (pH = 7.4): -3.312956
• Log P: -3.3129425
• 摩尔折射率: 122.745 cm^3
• 极化性: 50.90013 Å^3
• 极化表面积: 214.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false