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

• ChemBase编号: 161343
• 分子式: C38H45NO11
• 平均质量: 691.764
• 单一同位素质量: 691.29926127
• SMILES: O[C@H]1[C@@H]2[C@H](O[C@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCC=C)COC(O2)c1ccccc1
• Canonical SMILES: C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H]3COC(O[C@@H]3[C@@H]([C@@H]2O)O)c2ccccc2)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C38H45NO11/c1-3-19-44-35-30(39-24(2)40)37(45-21-26-15-9-5-10-16-26)47-28(22-43-20-25-13-7-4-8-14-25)34(35)50-38-32(42)31(41)33-29(48-38)23-46-36(49-33)27-17-11-6-12-18-27/h3-18,28-38,41-42H,1,19-23H2,2H3,(H,39,40)/t28-,29-,30-,31-,32-,33+,34-,35-,36?,37+,38+/m1/s1
• InChIKey: LDAQLWUSFWBOLD-LVRBAKARSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-5-{[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2-(benzyloxy)-6-[(benzyloxy)methyl]-4-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-5-{[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-2-(benzyloxy)-6-[(benzyloxy)methyl]-4-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
• 别名: Benzyl 2-(Acetamido)-2-deoxy-6-O-benzyl-3-O-2-propen-1-yl-4-O-[4,6-O-benzyldiene-β-D-galactopyranosyl]-α-D-glucopyranoside

登记号

• PubChem SID: 162255478
• PubChem CID: 71313740

理论计算性质

• Acid pKa: 12.024771
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 4.2832446
• LogD (pH = 7.4): 4.283235
• Log P: 4.2832446
• 摩尔折射率: 178.9631 cm^3
• 极化性: 71.94769 Å^3
• 极化表面积: 143.4 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false