Acetic acid (7R,8S,9S,13S,14S,17S)-3-acetoxy-7-ethyl-13-methyl-11-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester | 200396-45-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: Acetic acid (7R,8S,9S,13S,14S,17S)-3-acetoxy-7-ethyl-13-methyl-11-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester
• CAS: 200396-45-8
• 化学式: C₂₄H₃₀O₅
• 分子量: 398.499
• InChiKey: WRGUHWXDISTQAO-RXJPBENHSA-N

物化性质

• 沸点：
  517.2±50.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  69.67
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (7R,8S,9S,13S,14S,17S)-3-acetoxy-7-ethyl-13-methyl-11-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester 在 palladium on activated charcoal 三乙基硅烷 、 三氟化硼乙醚 、 氢气 作用下， 以 乙醚 为溶剂， 生成 (7R,8S,9S,11S,13S,14S,17S)-11-Ethyl-7,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
  参考文献：
  名称：

  7α,11β-Disubstituted estrogens: Probes for the shape of the ligand binding pocket in the estrogen receptor

  摘要：

  To investigate whether the estrogen receptor accommodates 7 alpha and 11 beta substituents on estradiol in two subsites or in a single subsite, we have prepared three sets of ligands bearing single (7 alpha or 11 beta) or double (7 alpha and 11 beta) substituents and measured their binding affinity. The different behavior of each set precludes a definitive choice, but supports a two subsite model with some limitations. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10099-3
• 作为产物：
  描述：

  7a-ethyl estradiol 在 三乙基硅烷 、 ammonium cerium(IV) nitrate 、 三氟化硼乙醚 、 pyridinium chlorochromate 、 锌 作用下， 以 吡啶 、 乙醚 、 二氯甲烷 、 溶剂黄146 为溶剂， 生成 Acetic acid (7R,8S,9S,13S,14S,17S)-3-acetoxy-7-ethyl-13-methyl-11-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl ester
  参考文献：
  名称：

  7α,11β-Disubstituted estrogens: Probes for the shape of the ligand binding pocket in the estrogen receptor

  摘要：

  To investigate whether the estrogen receptor accommodates 7 alpha and 11 beta substituents on estradiol in two subsites or in a single subsite, we have prepared three sets of ligands bearing single (7 alpha or 11 beta) or double (7 alpha and 11 beta) substituents and measured their binding affinity. The different behavior of each set precludes a definitive choice, but supports a two subsite model with some limitations. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10099-3