(2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate

• ChemBase编号: 174543
• 分子式: C49H46O18
• 平均质量: 922.87874
• 单一同位素质量: 922.26841463
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)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](Oc2ccc3c(c2)oc(=O)cc3C)O[C@H]([C@@H]1OC(=O)C)COC(=O)C
• InChI: InChI=1S/C49H46O18/c1-26-23-38(53)62-36-24-34(21-22-35(26)36)61-49-44(42(60-30(5)52)40(59-29(4)51)37(63-49)25-57-28(3)50)67-48-43(66-47(56)33-19-13-8-14-20-33)41(65-46(55)32-17-11-7-12-18-32)39(27(2)58-48)64-45(54)31-15-9-6-10-16-31/h6-24,27,37,39-44,48-49H,25H2,1-5H3/t27-,37+,39+,40-,41+,42-,43-,44+,48-,49+/m0/s1
• InChIKey: CGHMFNMGICCARC-ASAGUJDZSA-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-[(4-methyl-2-oxo-2H-chromen-7-yl)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-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• 别名: 4-Methylumbelliferyl 3,4,6-Tri-O-acetyl-2-O-(2,3,4-tri-O-benzoyl-α-L-fucopyranosyl)-β-D-galactopyranoside

登记号

• PubChem SID: 164230453
• PubChem CID: 71307159

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 7.596471
• LogD (pH = 7.4): 7.596471
• Log P: 7.596471
• 摩尔折射率: 227.746 cm^3
• 极化性: 91.009865 Å^3
• 极化表面积: 221.02 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: Chloroform; Ethyl Acetate
• 外观: White Solid