(1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase编号: 158988
• 分子式: C21H31BrO3
• 平均质量: 411.37304
• 单一同位素质量: 410.14565685
• SMILES: [C@@H]1(C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C)Br
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](Br)C(=O)C2
• InChI: InChI=1S/C21H31BrO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19+,20-,21-/m0/s1
• InChIKey: KIYCCKUSMYHYMN-PMFAJICFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC传统名: (1S,2S,4R,7S,10R,11S,14R,15S)-4-bromo-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• 别名: 17β-Acetoxy-2α-bromo-5α-androstan-3-one; 2α-Bromo-17β-hydroxy-5α-androstan-3-one Acetate; 17β-Acetoxy-2α-bromo-5α-androstanone

登记号

• CAS号: 6173-35-9
• PubChem SID: 162253123
• PubChem CID: 71312765

理论计算性质

• Acid pKa: 18.12433
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5214043
• LogD (pH = 7.4): 4.5214043
• Log P: 4.5214043
• 摩尔折射率: 100.2813 cm^3
• 极化性: 40.00624 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A164420

A steroid analog with inhibitive effects in progesterone synthesis and in dihydrotestosterone binding to receptor protein.

参考文献

• Sharp, R. et al.: Steroids 51, 441 (1988)
• Skinner, R. W. et al.: Steroids 25, 189 (1975).