(1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate

• ChemBase编号: 210605
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1OC(=O)C)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17?,18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: QXKRUGDXPWHXHL-VNUFRCGASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate

登记号

• PubChem SID: 164266515
• PubChem CID: 16403386

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6804283
• LogD (pH = 7.4): 3.6804283
• Log P: 3.6804283
• 摩尔折射率: 103.7842 cm^3
• 极化性: 41.464947 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 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