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

• ChemBase编号: 175288
• 分子式: C57H60N2O25
• 平均质量: 1173.0847
• 单一同位素质量: 1172.34851543
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[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)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)O[C@H]([C@H]([C@H]2OC(=O)C)NC(=O)C)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C57H60N2O25/c1-29-44(80-52(66)36-17-11-8-12-18-36)48(81-53(67)37-19-13-9-14-20-37)50(82-54(68)38-21-15-10-16-22-38)56(73-29)84-51-49(76-35(7)65)46(74-33(5)63)42(28-72-32(4)62)79-57(51)83-45-41(27-71-31(3)61)78-55(43(58-30(2)60)47(45)75-34(6)64)77-40-25-23-39(24-26-40)59(69)70/h8-26,29,41-51,55-57H,27-28H2,1-7H3,(H,58,60)/t29-,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51+,55+,56-,57-/m0/s1
• InChIKey: NOFUDBIGJPZADB-WBILOYAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164231198
• PubChem CID: 71307198

理论计算性质

• Acid pKa: 11.6778345
• 质子受体: 17
• 质子供体: 1
• LogD (pH = 5.5): 6.250326
• LogD (pH = 7.4): 6.2503066
• Log P: 6.2503266
• 摩尔折射率: 277.1157 cm^3
• 极化性: 111.46385 Å^3
• 极化表面积: 340.7 Å^2
• 可自由旋转的化学键: 29
• 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