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

• ChemBase编号: 175287
• 分子式: C45H44N2O17
• 平均质量: 884.83406
• 单一同位素质量: 884.26399796
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• 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](COC(=O)C)O[C@H]([C@H]1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C45H44N2O17/c1-25-36(61-41(51)29-14-8-5-9-15-29)39(62-42(52)30-16-10-6-11-17-30)40(63-43(53)31-18-12-7-13-19-31)45(57-25)64-37-34(24-56-27(3)49)60-44(35(46-26(2)48)38(37)58-28(4)50)59-33-22-20-32(21-23-33)47(54)55/h5-23,25,34-40,44-45H,24H2,1-4H3,(H,46,48)/t25-,34+,35+,36+,37+,38+,39+,40-,44+,45-/m0/s1
• InChIKey: YWJDPMKMWAWGRD-YWDMGGDESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6S)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-bis(benzoyloxy)-2-methyloxan-3-yl benzoate
• IUPAC传统名: (2S,3R,4R,5S,6S)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-bis(benzoyloxy)-2-methyloxan-3-yl benzoate
• 别名: p-Nitrophenyl 2-Acetamido-2-deoxy-3,6-di-O-acetyl-4-O-[2'-O-(2',3',4'-tri-O-benzoyl-α-L-fucopyranosyl)-β-D-glucopyranoside

登记号

• PubChem SID: 164231197
• PubChem CID: 71751075

理论计算性质

• Acid pKa: 11.652445
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): 6.6977854
• LogD (pH = 7.4): 6.6977644
• Log P: 6.697786
• 摩尔折射率: 217.2479 cm^3
• 极化性: 86.14642 Å^3
• 极化表面积: 243.34 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; Dichloromethane; Ethyl Acetate
• 外观: White Foam