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

• ChemBase编号: 178866
• 分子式: C41H40Cl3NO16
• 平均质量: 909.1124
• 单一同位素质量: 907.14126725
• SMILES: O1[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)C)OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]([C@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)OC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C41H40Cl3NO16/c1-21-29(57-35(49)25-14-8-5-9-15-25)31(58-36(50)26-16-10-6-11-17-26)33(59-37(51)27-18-12-7-13-19-27)38(53-21)60-34-32(55-24(4)48)30(54-23(3)47)28(20-52-22(2)46)56-39(34)61-40(45)41(42,43)44/h5-19,21,28-34,38-39,45H,20H2,1-4H3/t21-,28+,29+,30-,31+,32-,33-,34+,38-,39-/m0/s1
• InChIKey: VAYLKXWMVUMHIL-YXHIAEDCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-[(trichloroethanimidoyl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• IUPAC传统名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-[(trichloroethanimidoyl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• 别名: 3,4,6-Tri-O-acetyl-2-O-(2',3',4'-tri-O-benzoyl-α-L-fucopyranosyl)galactopyranosyl Trichloroacetimidate

登记号

• PubChem SID: 164234776
• PubChem CID: 71752667

理论计算性质

• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 7.3209844
• LogD (pH = 7.4): 7.325857
• Log P: 7.3259196
• 摩尔折射率: 221.1205 cm^3
• 极化性: 84.38574 Å^3
• 极化表面积: 218.57 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Foam