(1S,2R,10R,11S,15S)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,14-dione

• ChemBase编号: 173673
• 分子式: C20H24O2
• 平均质量: 296.40336
• 单一同位素质量: 296.17763001
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C
• InChI: InChI=1S/C20H24O2/c1-12-10-17-15-5-4-13-11-14(21)6-8-19(13,2)16(15)7-9-20(17,3)18(12)22/h6,8,11,15-17H,1,4-5,7,9-10H2,2-3H3/t15-,16+,17+,19+,20+/m1/s1
• InChIKey: RZIUHILBJPKCLT-ORZNMBHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,15S)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-dione
• IUPAC传统名: (1S,2R,10R,11S,15S)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-dione
• 别名: 16-Methyleneandrosta-1,4-diene-3,17-dione; 16-Methylene Boldione

登记号

• PubChem SID: 164229583
• PubChem CID: 71750328

理论计算性质

• Acid pKa: 18.855255
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3780823
• LogD (pH = 7.4): 4.3780823
• Log P: 4.3780823
• 摩尔折射率: 89.0787 cm^3
• 极化性: 34.07716 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M304200

Boldione (B675200) derivative.