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

• ChemBase编号: 161415
• 分子式: C36H43NO11
• 平均质量: 665.72672
• 单一同位素质量: 665.2836112
• SMILES: C1(O[C@@H]2[C@@H](CO1)O[C@@H]([C@H]([C@H]2O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)NC(=O)C)OCc1ccccc1)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@@H]3OC(OC[C@H]3O[C@@H]([C@H]2OCc2ccccc2)OCc2ccccc2)Cc2ccccc2)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C36H43NO11/c1-22(39)37-29-31(41)30(40)26(18-38)45-35(29)48-33-32-27(21-42-28(47-32)17-23-11-5-2-6-12-23)46-36(44-20-25-15-9-4-10-16-25)34(33)43-19-24-13-7-3-8-14-24/h2-16,26-36,38,40-41H,17-21H2,1H3,(H,37,39)/t26-,27-,28?,29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
• InChIKey: VYMRXFQGZHOMRI-PGOWXHKBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255550
• PubChem CID: 71313774

理论计算性质

• Acid pKa: 12.142273
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 2.968828
• LogD (pH = 7.4): 2.968821
• Log P: 2.9688282
• 摩尔折射率: 169.9146 cm^3
• 极化性: 68.38596 Å^3
• 极化表面积: 154.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false