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

• ChemBase编号: 163966
• 分子式: C28H38O19
• 平均质量: 678.58992
• 单一同位素质量: 678.200729
• 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(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27?,28+/m1/s1
• InChIKey: WOTQVEKSRLZRSX-MJQGRCICSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-D-glucopyranose 1,2,3,6-Tetraacetate; Octa-O-acetylcellobiose; Octaacetyl-D-cellobiose; D-(+)-Cellobiose Octaacetate

登记号

• CAS号: 3616-19-1
• PubChem SID: 162258101
• PubChem CID: 11193235

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): -1.1743716
• Log P: -1.1743716
• 摩尔折射率: 141.5487 cm^3
• 极化性: 59.79338 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Ethyl Acetate
• 外观: White Solid
• 熔点: 218-220°C

安全信息

• 保存条件: -20°C Freezer

参考文献

• McReynolds, K., et al.: Bioorg. Med. Chem., 10, 625 (2002)