6-[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]hexanoic acid

• ChemBase编号: 216853
• 分子式: C26H33NO7
• 平均质量: 471.54272
• 单一同位素质量: 471.2257024
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C26H33NO7/c1-26(2)12-11-18-19(34-26)14-20(32-15-21(28)27-13-7-3-4-10-22(29)30)23-16-8-5-6-9-17(16)25(31)33-24(18)23/h14H,3-13,15H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: HFFGGVYPAJZOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[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]hexanoic acid
• IUPAC传统名: 6-[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]hexanoic acid

登记号

• PubChem SID: 164272763
• PubChem CID: 16407037

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3999798
• LogD (pH = 7.4): 0.6480345
• Log P: 3.557494
• 摩尔折射率: 125.026 cm^3
• 极化性: 48.600746 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 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