methyl 2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetate

• ChemBase编号: 225071
• 分子式: C23H27NO7
• 平均质量: 429.46298
• 单一同位素质量: 429.17875221
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(=O)OC)OC(CC1)(C)C
• Canonical SMILES: COC(=O)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO7/c1-23(2)9-8-15-16(31-23)10-17(29-12-18(25)24-11-19(26)28-3)20-13-6-4-5-7-14(13)22(27)30-21(15)20/h10H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: LWDDOHYGCYHCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetate
• IUPAC传统名: methyl 2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetate

登记号

• PubChem SID: 164280981
• PubChem CID: 56723656

理论计算性质

• Acid pKa: 11.878551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2885764
• LogD (pH = 7.4): 2.2885637
• Log P: 2.2885766
• 摩尔折射率: 111.1387 cm^3
• 极化性: 43.348793 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 6
• 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