[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis(benzyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 161957
• 分子式: C48H54O15
• 平均质量: 870.93336
• 单一同位素质量: 870.34627103
• SMILES: O1[C@H](OC[C@@H]2O[C@@H]([C@H]([C@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)[C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OCc3ccccc3)[C@H]([C@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C48H54O15/c1-31(49)53-29-40-42(59-32(2)50)44(60-33(3)51)46(61-34(4)52)48(63-40)58-30-39-41(54-25-35-17-9-5-10-18-35)43(55-26-36-19-11-6-12-20-36)45(56-27-37-21-13-7-14-22-37)47(62-39)57-28-38-23-15-8-16-24-38/h5-24,39-48H,25-30H2,1-4H3/t39-,40-,41-,42-,43+,44+,45+,46+,47+,48+/m1/s1
• InChIKey: UTRXNAJJAWHAJR-NRGBQFJPSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis(benzyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis(benzyloxy)oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• 别名: Benzyl 6-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-2,3,4-tri-O-benzyl-α-D-mannopyrannoside

登记号

• PubChem SID: 162256092
• PubChem CID: 71313932

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 6.531525
• LogD (pH = 7.4): 6.531525
• Log P: 6.531525
• 摩尔折射率: 222.3979 cm^3
• 极化性: 89.82949 Å^3
• 极化表面积: 169.81 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Syrup