2-(3-{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}propanamido)hexanoic acid

• ChemBase编号: 198719
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C26H31NO6/c1-4-5-9-20(25(29)30)27-22(28)12-11-16-14(2)18-13-19-17-8-6-7-10-21(17)32-24(19)15(3)23(18)33-26(16)31/h13,20H,4-12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: BDYIBNLTWCWDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{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}propanamido)hexanoic acid
• IUPAC传统名: 2-(3-{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}propanamido)hexanoic acid

登记号

• PubChem SID: 164254629
• PubChem CID: 3317679

理论计算性质

• Acid pKa: 3.6068158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.922421
• LogD (pH = 7.4): 1.470574
• Log P: 4.8112335
• 摩尔折射率: 123.4745 cm^3
• 极化性: 48.46401 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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