2-formyl-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl benzoate

• ChemBase编号: 83667
• 分子式: C26H30O4
• 平均质量: 406.514
• 单一同位素质量: 406.21440944
• SMILES: O(C1C2(CCC3C4(C(=CC(=O)CC4)CCC3C2CC1)C=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=CC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C
• InChI: InChI=1S/C26H30O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15-16,20-23H,7-14H2,1H3
• InChIKey: FIWQIMWULLZMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-formyl-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl benzoate
• IUPAC传统名: 2-formyl-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl benzoate
• 别名: 10-formyl-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

登记号

• MDL号: MFCD00178286
• PubChem SID: 162070784
• PubChem CID: 2780703

理论计算性质

• Acid pKa: 18.287361
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8937993
• LogD (pH = 7.4): 4.8937993
• Log P: 4.8937993
• 摩尔折射率: 115.0436 cm^3
• 极化性: 44.88443 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true