2-{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]acetamido}acetic acid

• ChemBase编号: 218806
• 分子式: C24H28N2O8
• 平均质量: 472.48772
• 单一同位素质量: 472.18456587
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H28N2O8/c1-24(2)8-7-15-16(34-24)9-17(32-12-19(28)25-10-18(27)26-11-20(29)30)21-13-5-3-4-6-14(13)23(31)33-22(15)21/h9H,3-8,10-12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: JJEUAQBAJYFXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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]acetamido}acetic 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]acetamido}acetic acid

登记号

• PubChem SID: 164274716
• PubChem CID: 16408753

理论计算性质

• Acid pKa: 3.3186436
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1277488
• LogD (pH = 7.4): -2.3846927
• Log P: 1.0373993
• 摩尔折射率: 119.1731 cm^3
• 极化性: 46.218052 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