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

• ChemBase编号: 161374
• 分子式: C41H50N2O12
• 平均质量: 762.8419
• 单一同位素质量: 762.33637505
• SMILES: C1[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]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCc1ccccc1)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)O[C@@H]1O[C@@H](COC(=O)C)C[C@@H]([C@@H]1NC(=O)C)OC(=O)C)COCc1ccccc1
• InChI: InChI=1S/C41H50N2O12/c1-26(44)42-36-34(52-29(4)47)20-33(24-49-28(3)46)53-41(36)55-38-35(25-48-21-30-14-8-5-9-15-30)54-40(51-23-32-18-12-7-13-19-32)37(43-27(2)45)39(38)50-22-31-16-10-6-11-17-31/h5-19,33-41H,20-25H2,1-4H3,(H,42,44)(H,43,45)/t33-,34-,35+,36+,37+,38+,39+,40+,41-/m0/s1
• InChIKey: PFPXMJNPUGMYCH-WJSLJFFHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• 别名: Benzyl 2-Deoxy-2-acetamido-3,6-di-O-benzyl-4-(2'-deoxy-2'-acetamido-3',6''-O-diacetyl-4'-deoxy-β-D-glucopyranosyl)-β-D-glucopyranoside

登记号

• PubChem SID: 162255509
• PubChem CID: 71313756

理论计算性质

• Acid pKa: 12.064302
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 3.3958986
• LogD (pH = 7.4): 3.3958907
• Log P: 3.395899
• 摩尔折射率: 195.8366 cm^3
• 极化性: 78.59269 Å^3
• 极化表面积: 166.18 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid