6-(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)hexanoic acid

• ChemBase编号: 201324
• 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)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C24H27NO6/c1-14-16-11-18-15-7-4-5-8-19(15)30-21(18)13-20(16)31-24(29)17(14)12-22(26)25-10-6-2-3-9-23(27)28/h11,13H,2-10,12H2,1H3,(H,25,26)(H,27,28)
• InChIKey: CTJIOMJOOLLAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(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)hexanoic acid
• IUPAC传统名: 6-(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)hexanoic acid

登记号

• PubChem SID: 164257234
• PubChem CID: 1759596

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2770276
• LogD (pH = 7.4): 0.505257
• Log P: 3.2876308
• 摩尔折射率: 114.2688 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: 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