5-chloro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

• ChemBase编号: 83679
• 分子式: C19H27ClO
• 平均质量: 306.87008
• 单一同位素质量: 306.17504316
• SMILES: O=C1C2(CCC3C4(C(=CCC3C2CC1)CC(CC4)Cl)C)C
• Canonical SMILES: ClC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H27ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3
• InChIKey: NCIFGTLACWBWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one
• IUPAC传统名: 5-chloro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one
• 别名: 3-chloro-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one

登记号

• MDL号: MFCD00178623
• PubChem SID: 162070796
• PubChem CID: 2780724

理论计算性质

• Acid pKa: 19.957706
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.716297
• LogD (pH = 7.4): 4.716297
• Log P: 4.716297
• 摩尔折射率: 87.7099 cm^3
• 极化性: 34.45396 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true