4-[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: 216957
• 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)NCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCCC(=O)O
• InChI: InChI=1S/C24H29NO7/c1-24(2)10-9-16-17(32-24)12-18(30-13-19(26)25-11-5-8-20(27)28)21-14-6-3-4-7-15(14)23(29)31-22(16)21/h12H,3-11,13H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: KYPNVQGZAZFJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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: 4-[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: 164272867
• PubChem CID: 16407113

理论计算性质

• Acid pKa: 3.7468095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.91477567
• LogD (pH = 7.4): -0.6176481
• Log P: 2.6683564
• 摩尔折射率: 115.824 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: 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