[(2R,3S,4R,5R,6S)-6-{[(4aR,6S,7S,8S,8aR)-2-benzyl-6,7-bis(benzyloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 161416
• 分子式: C42H49NO14
• 平均质量: 791.83676
• 单一同位素质量: 791.31530525
• SMILES: C1(O[C@@H]2[C@@H](CO1)O[C@@H]([C@H]([C@H]2O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OCc1ccccc1)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@@H]3OC(OC[C@H]3O[C@@H]([C@H]2OCc2ccccc2)OCc2ccccc2)Cc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C42H49NO14/c1-25(44)43-35-38(53-28(4)47)36(52-27(3)46)32(23-48-26(2)45)54-41(35)57-39-37-33(24-49-34(56-37)20-29-14-8-5-9-15-29)55-42(51-22-31-18-12-7-13-19-31)40(39)50-21-30-16-10-6-11-17-30/h5-19,32-42H,20-24H2,1-4H3,(H,43,44)/t32-,33-,34?,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
• InChIKey: OHKSNQZRZIIGKY-CLRKSRKWSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-6-{[(4aR,6S,7S,8S,8aR)-2-benzyl-6,7-bis(benzyloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-6-{[(4aR,6S,7S,8S,8aR)-2-benzyl-6,7-bis(benzyloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• 别名: Benzyl 2-Benzyl-4,6-O-benzylidene-3-O-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-D-glucopyranosyl)-D-mannopyranoside

登记号

• PubChem SID: 162255551
• PubChem CID: 71313775

理论计算性质

• Acid pKa: 12.173854
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 4.292204
• LogD (pH = 7.4): 4.2921977
• Log P: 4.2922044
• 摩尔折射率: 197.3691 cm^3
• 极化性: 79.93385 Å^3
• 极化表面积: 172.61 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false