[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(benzyloxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 161367
• 分子式: C21H27NO9
• 平均质量: 437.44038
• 单一同位素质量: 437.16858145
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: IDEBBPWXWFHKBU-PFAUGDHASA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(benzyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(benzyloxy)-5-acetamidooxan-2-yl]methyl acetate
• 别名: Phenylmethyl 2-(Acetylamino)-2-deoxy-β-D-glucopyranoside 3,4,6-Triacetate; Benzyl 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranoside

登记号

• CAS号: 13341-66-3
• PubChem SID: 162255502
• PubChem CID: 10993830

理论计算性质

• Acid pKa: 12.346676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47040117
• LogD (pH = 7.4): 0.47039708
• Log P: 0.47040144
• 摩尔折射率: 103.843 cm^3
• 极化性: 42.28377 Å^3
• 极化表面积: 126.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Cyrstalline Solid
• 熔点: 160-164°C