sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 189199
• 分子式: C25H39NO9S
• 平均质量: 529.64346
• 单一同位素质量: 529.23455283
• SMILES: S(=O)(=O)(O)O.N12C(CC(C1)C1CCCCC1)C(COC(=O)c1cc(c(c(c1)OC)OC)OC)CCC2
• Canonical SMILES: OS(=O)(=O)O.COc1cc(cc(c1OC)OC)C(=O)OCC1CCCN2C1CC(C2)C1CCCCC1
• InChI: InChI=1S/C25H37NO5.H2O4S/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17;1-5(2,3)4/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3;(H2,1,2,3,4)
• InChIKey: VSXXZRQYGJHXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate
• IUPAC传统名: sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164245109
• PubChem CID: 52993644

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96594846
• LogD (pH = 7.4): 1.1307855
• Log P: 4.464778
• 摩尔折射率: 120.4764 cm^3
• 极化性: 47.429863 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2SO4
• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds