N-[(2S,3R,4R,5S,6R)-2-{[(2R,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 158906
• 分子式: C35H41NO11
• 平均质量: 651.70014
• 单一同位素质量: 651.26796114
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@H](O2)c1ccccc1)OCc1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)NC(=O)C)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]3[C@H]([C@@H]2OCc2ccccc2)O[C@@H](OC3)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C35H41NO11/c1-21(38)36-27-29(40)28(39)25(17-37)44-34(27)47-32-31(41-18-22-11-5-2-6-12-22)30-26(20-43-33(46-30)24-15-9-4-10-16-24)45-35(32)42-19-23-13-7-3-8-14-23/h2-16,25-35,37,39-40H,17-20H2,1H3,(H,36,38)/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+/m1/s1
• InChIKey: JAMZLAHDMGXCCM-ZNWYGREUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-{[(2R,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-{[(2R,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: Benzyl-2-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-3-O-benzyl-4,6-O-benzylidene-α-D-mannose

登记号

• PubChem SID: 162253041
• PubChem CID: 71312734

理论计算性质

• Acid pKa: 12.127759
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 2.908868
• LogD (pH = 7.4): 2.9088612
• Log P: 2.9088686
• 摩尔折射率: 165.0492 cm^3
• 极化性: 66.620705 Å^3
• 极化表面积: 154.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid