(2R,5S,10R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase编号: 205190
• 分子式: C24H34O3
• 平均质量: 370.52496
• 单一同位素质量: 370.25079495
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC(=C1C(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC(=C2C(=O)C)C)C)C1)C
• InChI: InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3/t18-,19+,20?,21?,23-,24-/m0/s1
• InChIKey: NELMHAIFXJZDST-NZTLRAFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC传统名: (2R,5S,10R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate

登记号

• PubChem SID: 164261100
• PubChem CID: 16401310

理论计算性质

• Acid pKa: 19.576134
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.116233
• LogD (pH = 7.4): 4.116233
• Log P: 4.116233
• 摩尔折射率: 108.0661 cm^3
• 极化性: 42.37233 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