(2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,13-tetraen-5-one

• ChemBase编号: 176912
• 分子式: C21H24O2
• 平均质量: 308.41406
• 单一同位素质量: 308.17763001
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20-,21+/m0/s1
• InChIKey: DNUWMYUNKVSEGO-BVPXEZJJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,13-tetraen-5-one
• IUPAC传统名: (2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,13-tetraen-5-one
• 别名: 1,4,9(11),16-Tetraenepregna-3,20-dione; Pregna-1,4,9(11),16-tetraene-3,20-dione

登记号

• CAS号: 117048-56-3
• PubChem SID: 164232822
• PubChem CID: 57116131

理论计算性质

• Acid pKa: 18.294018
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.591236
• LogD (pH = 7.4): 3.591236
• Log P: 3.591236
• 摩尔折射率: 95.5245 cm^3
• 极化性: 35.68348 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 195-198°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P712550

Intermediate in the preparation of Methasone derivatives.

参考文献

• Zhang, B., et al.: Steroids, 72, 60 (2007)