(2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 182676
• 分子式: C25H36O5
• 平均质量: 416.55034
• 单一同位素质量: 416.25627425
• SMILES: [C@]12([C@@](CCC1[C@H]1C([C@@]3(C(=C[C@@H](OC(=O)C)CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H36O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h14,19-22H,6-13H2,1-5H3/t19-,20+,21?,22?,23-,24-,25-/m0/s1
• InChIKey: JNZLFQBVNULBKB-TUPGXVHPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

登记号

• PubChem SID: 164238586
• PubChem CID: 16395505

理论计算性质

• Acid pKa: 17.82982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8720915
• LogD (pH = 7.4): 3.8720915
• Log P: 3.8720915
• 摩尔折射率: 113.3057 cm^3
• 极化性: 45.23017 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 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