[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(3-methylbutoxy)oxan-2-yl]methyl acetate

• ChemBase编号: 181433
• 分子式: C19H31NO9
• 平均质量: 417.45074
• 单一同位素质量: 417.19988158
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCC(C)C)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21)/t15-,16-,17-,18-,19-/m1/s1
• InChIKey: NPSSJYRBJFIFPS-FVVUREQNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237343
• PubChem CID: 7074957

理论计算性质

• Acid pKa: 12.448587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35684615
• LogD (pH = 7.4): 0.356843
• Log P: 0.35684642
• 摩尔折射率: 97.6526 cm^3
• 极化性: 40.103786 Å^3
• 极化表面积: 126.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds