methyl 3-(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)propanoate

• ChemBase编号: 224902
• 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)NCCC(=O)OC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: COC(=O)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-13-15(8-9-20(26)25-11-10-21(27)29-3)24(28)31-22-14(2)23-18(12-17(13)22)16-6-4-5-7-19(16)30-23/h12H,4-11H2,1-3H3,(H,25,26)
• InChIKey: NCVXVYXWYVFWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(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)propanoate
• IUPAC传统名: methyl 3-(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)propanoate

登记号

• PubChem SID: 164280812
• PubChem CID: 52905442

理论计算性质

• Acid pKa: 15.094511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.213716
• LogD (pH = 7.4): 3.2137165
• Log P: 3.2137165
• 摩尔折射率: 114.7231 cm^3
• 极化性: 45.038216 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7
• 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