(2R,15R)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene

• ChemBase编号: 181577
• 分子式: C27H45Cl
• 平均质量: 405.0992
• 单一同位素质量: 404.32097912
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)Cl)C)CC2)CCC1C(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)Cl)C)C
• InChI: InChI=1S/C27H45Cl/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19?,21?,22?,23?,24?,25?,26-,27+/m0/s1
• InChIKey: OTVRYZXVVMZHHW-WEWVNJLASA-N

名称和登记号

名称

• IUPAC标准名: (2R,15R)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene
• IUPAC传统名: (2R,15R)-5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene

登记号

• PubChem SID: 164237487
• PubChem CID: 16395237

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.467481
• LogD (pH = 7.4): 8.467481
• Log P: 8.467481
• 摩尔折射率: 123.6675 cm^3
• 极化性: 49.1573 Å^3
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds