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]butanoic acid

• ChemBase编号: 219733
• 分子式: C24H29NO7
• 平均质量: 443.48956
• 单一同位素质量: 443.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NC(C(=O)O)CC)OC(CC1)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-4-16(22(27)28)25-19(26)12-30-18-11-17-15(9-10-24(2,3)32-17)21-20(18)13-7-5-6-8-14(13)23(29)31-21/h11,16H,4-10,12H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: CXKKYPSGMPPLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]butanoic acid
• IUPAC传统名: 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]butanoic acid

登记号

• PubChem SID: 164275643
• PubChem CID: 16409625

理论计算性质

• Acid pKa: 2.9825838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7555463
• LogD (pH = 7.4): -0.24265485
• Log P: 3.2339692
• 摩尔折射率: 115.3875 cm^3
• 极化性: 44.935863 Å^3
• 极化表面积: 111.16 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