[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 191534
• 分子式: C29H31NO12
• 平均质量: 585.55594
• 单一同位素质量: 585.18462544
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](NC(=O)c2ccc(cc2)OC(=O)C)[C@@H](OC(=O)Cc2ccccc2)O[C@@H]([C@H]1OC(=O)C)COC(=O)C
• InChI: InChI=1S/C29H31NO12/c1-16(31)37-15-23-26(39-18(3)33)27(40-19(4)34)25(29(41-23)42-24(35)14-20-8-6-5-7-9-20)30-28(36)21-10-12-22(13-11-21)38-17(2)32/h5-13,23,25-27,29H,14-15H2,1-4H3,(H,30,36)/t23-,25-,26-,27-,29-/m1/s1
• InChIKey: UKPWCZKLSZPHDA-STNJJRRMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164247444
• PubChem CID: 16397678

理论计算性质

• Acid pKa: 14.8125725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8397021
• LogD (pH = 7.4): 1.8397025
• Log P: 1.8397025
• 摩尔折射率: 140.1555 cm^3
• 极化性: 56.214855 Å^3
• 极化表面积: 169.83 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds