(2S)-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]-3-methylbutanoic acid

• ChemBase编号: 218331
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H31NO7/c1-13(2)21(23(28)29)26-19(27)12-31-18-11-17-16(9-10-25(3,4)33-17)22-20(18)14-7-5-6-8-15(14)24(30)32-22/h11,13,21H,5-10,12H2,1-4H3,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: XLGDGDGULHCWCI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]-3-methylbutanoic acid
• IUPAC传统名: (2S)-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]-3-methylbutanoic acid

登记号

• PubChem SID: 164274241
• PubChem CID: 16408302

理论计算性质

• Acid pKa: 3.0684311
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1991189
• LogD (pH = 7.4): 0.13305822
• Log P: 3.598942
• 摩尔折射率: 119.8591 cm^3
• 极化性: 46.767826 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