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

• ChemBase编号: 158910
• 分子式: C35H40N2O17
• 平均质量: 760.6953
• 单一同位素质量: 760.23269783
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]2[C@H](O1)COC(O2)c1ccccc1)NC(=O)C
• 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]2OC(OC3)c2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H40N2O17/c1-17(38)36-27-30(54-35-32(49-21(5)42)31(48-20(4)41)29(47-19(3)40)25(52-35)15-45-18(2)39)28-26(16-46-33(53-28)22-9-7-6-8-10-22)51-34(27)50-24-13-11-23(12-14-24)37(43)44/h6-14,25-35H,15-16H2,1-5H3,(H,36,38)/t25-,26-,27-,28+,29+,30-,31+,32-,33?,34+,35+/m1/s1
• InChIKey: BRJYFTYABIPSOA-ALIGPPMBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4,6-O-[phenylmethylene]-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside; 2-Acetamido-2-deoxy-4,6-O-benzylidene-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-4-nitrophenyl-α-D-galactopyranoside

登记号

• PubChem SID: 162253045
• PubChem CID: 71312735

理论计算性质

• Acid pKa: 11.80129
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 2.2123063
• LogD (pH = 7.4): 2.2122915
• Log P: 2.2123067
• 摩尔折射率: 174.5122 cm^3
• 极化性: 70.804665 Å^3
• 极化表面积: 235.5 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Off-White Powder