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

• ChemBase编号: 175312
• 分子式: C32H39N3O15
• 平均质量: 705.66316
• 单一同位素质量: 705.23811756
• 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)Nc2ccccc2)[C@@H](O)[C@@H](O1)CO)NC(=O)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]1Nc1ccccc1)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H39N3O15/c1-16(37)33-25-29(27(41)23(14-36)48-31(25)47-22-12-10-21(11-13-22)35(42)43)50-32-26(34-20-8-6-5-7-9-20)30(46-19(4)40)28(45-18(3)39)24(49-32)15-44-17(2)38/h5-13,23-32,34,36,41H,14-15H2,1-4H3,(H,33,37)/t23-,24-,25-,26-,27+,28-,29-,30-,31+,32+/m1/s1
• InChIKey: VMLZOUYCHMQKBP-LRGKPCQCSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-5-(phenylamino)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-5-(phenylamino)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-Acetamido-3-O-(3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl)-α-D-galactopyranoside

登记号

• PubChem SID: 164231222
• PubChem CID: 71751082

理论计算性质

• Acid pKa: 11.839129
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 0.5704224
• LogD (pH = 7.4): 0.5706854
• Log P: 0.57070297
• 摩尔折射率: 166.4676 cm^3
• 极化性: 66.18886 Å^3
• 极化表面积: 243.23 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: White Solid