(2S)-4-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 201029
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C24H27NO6/c1-12(2)8-18(23(27)28)25-22(26)10-16-13(3)15-9-17-14-6-4-5-7-19(14)30-21(17)11-20(15)31-24(16)29/h9,11-12,18H,4-8,10H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: HVDUNLFCBBPVDC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164256939
• PubChem CID: 1758848

理论计算性质

• Acid pKa: 3.556184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7580922
• LogD (pH = 7.4): 0.3378606
• Log P: 3.695694
• 摩尔折射率: 113.7799 cm^3
• 极化性: 44.862774 Å^3
• 极化表面积: 105.84 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