(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase编号: 187444
• 分子式: C29H45NO3
• 平均质量: 455.6725
• 单一同位素质量: 455.33994431
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCCCC3)CC4)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(=O)C)C)C1)C)CCN1CCCCC1
• InChI: InChI=1S/C29H45NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h7,22-26H,4-6,8-19H2,1-3H3/t22?,23?,24?,25?,26?,28-,29+/m0/s1
• InChIKey: CYXPZJSOSYXEMC-OBAIOGGSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC传统名: (2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

登记号

• PubChem SID: 164243354
• PubChem CID: 16396823

理论计算性质

• Acid pKa: 19.403038
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9044487
• LogD (pH = 7.4): 3.5743694
• Log P: 5.0013614
• 摩尔折射率: 133.1786 cm^3
• 极化性: 52.622524 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 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