2-(iodomethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

• ChemBase编号: 83674
• 分子式: C19H25IO2
• 平均质量: 412.30507
• 单一同位素质量: 412.08992804
• SMILES: O=C1C2(CCC3C4(C(=CC(=O)CC4)CCC3C2CC1)CI)C
• Canonical SMILES: ICC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2=O)C
• InChI: InChI=1S/C19H25IO2/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16H,2-9,11H2,1H3
• InChIKey: WHAGMEOCNIRULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(iodomethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione
• IUPAC传统名: 2-(iodomethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione
• 别名: 10-(iodomethyl)-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

登记号

• MDL号: MFCD00178576
• PubChem SID: 162070791
• PubChem CID: 2780714

理论计算性质

• Acid pKa: 18.887457
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6185446
• LogD (pH = 7.4): 4.6185446
• Log P: 4.6185446
• 摩尔折射率: 96.6654 cm^3
• 极化性: 37.614334 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true