(5R,7S)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

• ChemBase编号: 83683
• 分子式: C27H47Cl
• 平均质量: 407.11508
• 单一同位素质量: 406.33662918
• SMILES: Cl[C@@H]1CCC2(C3CCC4(C(C3CC[C@H]2C1)CCC4C(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC[C@@H]2C1(C)CC[C@H](C2)Cl)C)C
• InChI: InChI=1S/C27H47Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m0/s1
• InChIKey: LHVAJZMYZDQMQT-LNXFVTSZSA-N

名称和登记号

名称

• IUPAC标准名: (5R,7S)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane
• IUPAC传统名: (5R,7S)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane
• 别名: 3-chloro-17-(1,5-dimethylhexyl)-10,13-dimethylperhydrocyclopenta[a]phenanthrene

登记号

• MDL号: MFCD00178569
• PubChem SID: 162070800
• PubChem CID: 2780732

理论计算性质

• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.87306
• LogD (pH = 7.4): 8.87306
• Log P: 8.87306
• 摩尔折射率: 122.8175 cm^3
• 极化性: 49.393085 Å^3