[(2R,3S,4R,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate

• ChemBase编号: 175275
• 分子式: C41H41N3O17
• 平均质量: 847.77414
• 单一同位素质量: 847.24359687
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@@H]1O[C@H](OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](NC(=O)C)[C@@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@@H]2O[C@H](OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C41H41N3O17/c1-20(45)42-31-35(33-30(19-54-39(60-33)24-10-6-5-7-11-24)58-40(31)57-26-16-14-25(15-17-26)44(51)52)61-41-32(43-37(49)27-12-8-9-13-28(27)38(43)50)36(56-23(4)48)34(55-22(3)47)29(59-41)18-53-21(2)46/h5-17,29-36,39-41H,18-19H2,1-4H3,(H,42,45)/t29-,30-,31-,32-,33+,34-,35-,36-,39+,40+,41+/m1/s1
• InChIKey: WIUWGYCRXGJSAG-SODNRJEHSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-Acetamido-4,6-O-benzylidene-2-deoxy-3-O-(3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl)-α-D-galactopyranoside

登记号

• PubChem SID: 164231185
• PubChem CID: 71751069

理论计算性质

• Acid pKa: 11.699778
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): 3.206857
• LogD (pH = 7.4): 3.2068381
• Log P: 3.2068574
• 摩尔折射率: 201.3109 cm^3
• 极化性: 79.71403 Å^3
• 极化表面积: 246.58 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Colorless Solid

详细说明

Toronto Research Chemicals - N498030

p-Nitrophenyl T-antigen derivative