N-[(2S,3R,4R,5S,6R)-2-{[(1S,2S)-1-(benzyloxy)-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-3-oxopropan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 804402
• 分子式: C28H35NO11
• 平均质量: 561.5776
• 单一同位素质量: 561.22101095
• SMILES: O1C[C@@H](O)[C@@H](OC1c1ccccc1)[C@H](OCc1ccccc1)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C=O
• Canonical SMILES: O=C[C@H]([C@H]([C@@H]1OC(OC[C@H]1O)c1ccccc1)OCc1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C28H35NO11/c1-16(32)29-22-24(35)23(34)20(12-30)38-28(22)39-21(13-31)26(36-14-17-8-4-2-5-9-17)25-19(33)15-37-27(40-25)18-10-6-3-7-11-18/h2-11,13,19-28,30,33-35H,12,14-15H2,1H3,(H,29,32)/t19-,20-,21-,22-,23-,24-,25-,26-,27?,28+/m1/s1
• InChIKey: ZCJLNBSWKSPNJF-NCBZWLQXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-{[(1S,2S)-1-(benzyloxy)-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-3-oxopropan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-{[(1S,2S)-1-(benzyloxy)-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-3-oxopropan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: 2-O-(2-ACETAMIDO-2-DEOXY-B-D-GLUCOPYRANOSYL)-3-O-BENZYL-4,6-O-BENZYLIDENE-D-MANNOSE

理论计算性质

• Acid pKa: 12.063332
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.09455267
• LogD (pH = 7.4): -0.09456111
• Log P: -0.09455253
• 摩尔折射率: 137.1076 cm^3
• 极化性: 55.306934 Å^3
• 极化表面积: 173.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%