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

• ChemBase编号: 175304
• 分子式: C53H56N2O23
• 平均质量: 1089.01134
• 单一同位素质量: 1088.32738606
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C53H56N2O23/c1-27-41(74-48(62)32-15-9-6-10-16-32)44(75-49(63)33-17-11-7-12-18-33)46(76-50(64)34-19-13-8-14-20-34)52(68-27)78-47-45(70-31(5)60)42(69-30(4)59)38(26-67-29(3)58)73-53(47)77-43-39(54-28(2)57)51(72-37(25-56)40(43)61)71-36-23-21-35(22-24-36)55(65)66/h6-24,27,37-47,51-53,56,61H,25-26H2,1-5H3,(H,54,57)/t27-,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47+,51+,52-,53-/m0/s1
• InChIKey: IBKJYXBLZLRCPA-UDQXISAQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164231214
• PubChem CID: 71751077

理论计算性质

• Acid pKa: 11.654284
• 质子受体: 17
• 质子供体: 3
• LogD (pH = 5.5): 5.3680754
• LogD (pH = 7.4): 5.3680544
• Log P: 5.368076
• 摩尔折射率: 258.8127 cm^3
• 极化性: 103.75132 Å^3
• 极化表面积: 328.56 Å^2
• 可自由旋转的化学键: 25
• 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