2-(3-{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}propanamido)hexanoic acid

• ChemBase编号: 199548
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H29NO6/c1-3-4-8-19(24(28)29)26-23(27)11-10-15-14(2)17-12-18-16-7-5-6-9-20(16)31-22(18)13-21(17)32-25(15)30/h12-13,19H,3-11H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: HDJDFLHUMMTXMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255458
• PubChem CID: 4269893

理论计算性质

• Acid pKa: 3.590485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.393246
• LogD (pH = 7.4): 0.95146537
• Log P: 4.2978125
• 摩尔折射率: 118.4333 cm^3
• 极化性: 46.700443 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