(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl benzoate

• ChemBase编号: 185046
• 分子式: C26H34O3
• 平均质量: 394.54636
• 单一同位素质量: 394.25079495
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1OC(=O)c1ccccc1)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2OC(=O)c2ccccc2)C)C1)C
• InChI: InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-8,19-23,27H,9-16H2,1-2H3/t19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: BGSWILYBWIQYKQ-MTDHOPOQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240956
• PubChem CID: 16396165

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.293477
• LogD (pH = 7.4): 5.293477
• Log P: 5.293477
• 摩尔折射率: 115.3032 cm^3
• 极化性: 45.3654 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 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