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)butanoic acid

• ChemBase编号: 198660
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-4-18(23(27)28)25-20(26)10-9-14-12(2)16-11-17-15-7-5-6-8-19(15)30-22(17)13(3)21(16)31-24(14)29/h11,18H,4-10H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: ZBVLNKRDDHZZNS-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)butanoic 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)butanoic acid

登记号

• PubChem SID: 164254570
• PubChem CID: 3823556

理论计算性质

• Acid pKa: 3.4582798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.890309
• LogD (pH = 7.4): 0.53465396
• Log P: 3.9220963
• 摩尔折射率: 114.2725 cm^3
• 极化性: 44.78857 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