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

• ChemBase编号: 172162
• 分子式: C28H36Cl3NO18
• 平均质量: 780.94034
• 单一同位素质量: 779.09979636
• SMILES: O([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=N)C(Cl)(Cl)Cl
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[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/C28H36Cl3NO18/c1-10(33)40-8-17-19(42-12(3)35)21(43-13(4)36)23(45-15(6)38)25(47-17)49-20-18(9-41-11(2)34)48-26(50-27(32)28(29,30)31)24(46-16(7)39)22(20)44-14(5)37/h17-26,32H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1
• InChIKey: QUJSSIATSJUBGC-NDMRNNIMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(trichloroethanimidoyl)oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(trichloroethanimidoyl)oxy]-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranose 2,3,6-Triacetate 1-(2,2,2-Trichloroethanimidate); β-D-Lactopyranoside 1-(2,2,2-Trichloroethanimidate) Heptaacetate

登记号

• CAS号: 1142022-76-1
• PubChem SID: 164228072
• PubChem CID: 69611655

理论计算性质

• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 0.553814
• LogD (pH = 7.4): 0.55756366
• Log P: 0.5576117
• 摩尔折射率: 169.8042 cm^3
• 极化性: 66.2272 Å^3
• 极化表面积: 244.87 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid