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

• ChemBase编号: 178865
• 分子式: C39H40O16
• 平均质量: 764.7253
• 单一同位素质量: 764.2316352
• SMILES: O1C(O)[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(O)O[C@H]([C@@H]1OC(=O)C)COC(=O)C
• InChI: InChI=1S/C39H40O16/c1-21-29(52-35(43)25-14-8-5-9-15-25)31(53-36(44)26-16-10-6-11-17-26)34(54-37(45)27-18-12-7-13-19-27)39(48-21)55-33-32(50-24(4)42)30(49-23(3)41)28(51-38(33)46)20-47-22(2)40/h5-19,21,28-34,38-39,46H,20H2,1-4H3/t21-,28+,29+,30-,31+,32-,33+,34-,38?,39-/m0/s1
• InChIKey: HGQNCPLOQRIVAN-IABCSSFFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxyoxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• IUPAC传统名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxyoxan-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)-galactopyranose

登记号

• PubChem SID: 164234775
• PubChem CID: 71752666

理论计算性质

• Acid pKa: 11.336605
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 5.15281
• LogD (pH = 7.4): 5.1527605
• Log P: 5.152811
• 摩尔折射率: 183.7135 cm^3
• 极化性: 74.18742 Å^3
• 极化表面积: 205.72 Å^2
• 可自由旋转的化学键: 18
• 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