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

• ChemBase编号: 201450
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C23H25NO6/c1-12-15-10-17-14-6-3-4-7-18(14)29-22(17)13(2)21(15)30-23(28)16(12)11-19(25)24-9-5-8-20(26)27/h10H,3-9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: RANJUXTYOUZTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,7-dimethyl-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)butanoic acid
• IUPAC传统名: 4-(2-{2,7-dimethyl-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)butanoic acid

登记号

• PubChem SID: 164257360
• PubChem CID: 1759981

理论计算性质

• Acid pKa: 3.8173735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2264953
• LogD (pH = 7.4): -0.34240395
• Log P: 2.911915
• 摩尔折射率: 110.108 cm^3
• 极化性: 42.95181 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