2-{2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase编号: 216296
• 分子式: C23H26N2O8
• 平均质量: 458.46114
• 单一同位素质量: 458.1689158
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H26N2O8/c1-23(2)7-6-14-15(33-23)8-16(20-12-4-3-5-13(12)22(30)32-21(14)20)31-11-18(27)24-9-17(26)25-10-19(28)29/h8H,3-7,9-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: GQTIAAJCSVJETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC传统名: {2-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]acetamido}acetic acid

登记号

• PubChem SID: 164272206
• PubChem CID: 16406689

理论计算性质

• Acid pKa: 3.3186417
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5723194
• LogD (pH = 7.4): -2.8292625
• Log P: 0.59283066
• 摩尔折射率: 114.5721 cm^3
• 极化性: 44.392113 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 7
• 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