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

• ChemBase编号: 161342
• 分子式: C42H49NO13
• 平均质量: 775.83736
• 单一同位素质量: 775.32039063
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCC=C)OC(=O)C)OC(=O)C
• Canonical SMILES: C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H]3COC(O[C@@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)c2ccccc2)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C42H49NO13/c1-5-21-48-37-34(43-26(2)44)41(49-23-30-17-11-7-12-18-30)53-32(24-47-22-29-15-9-6-10-16-29)35(37)56-42-39(52-28(4)46)38(51-27(3)45)36-33(54-42)25-50-40(55-36)31-19-13-8-14-20-31/h5-20,32-42H,1,21-25H2,2-4H3,(H,43,44)/t32-,33-,34-,35-,36+,37-,38+,39-,40?,41+,42+/m1/s1
• InChIKey: ZYXKYYSNOFTCKJ-MVGYHNMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255477
• PubChem CID: 71313739

理论计算性质

• Acid pKa: 12.270649
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 5.1654954
• LogD (pH = 7.4): 5.1654906
• Log P: 5.1654954
• 摩尔折射率: 197.2661 cm^3
• 极化性: 79.64073 Å^3
• 极化表面积: 155.54 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false