(2R,15S)-14-acetyl-13-chloro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 182280
• 分子式: C23H33ClO3
• 平均质量: 392.95932
• 单一同位素质量: 392.2118226
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC(C1C(=O)C)Cl)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC(C2C(=O)C)Cl)C)C1)C
• InChI: InChI=1S/C23H33ClO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3/t16?,17?,18?,19?,20?,21?,22-,23-/m0/s1
• InChIKey: VEIABLNKNSOQQY-GRNHBQNCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-14-acetyl-13-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,15S)-14-acetyl-13-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164238190
• PubChem CID: 16395407

理论计算性质

• Acid pKa: 19.19026
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1462646
• LogD (pH = 7.4): 4.1462646
• Log P: 4.1462646
• 摩尔折射率: 107.4747 cm^3
• 极化性: 42.594578 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds