5α-androst-3-en-17-one oxime | 1093412-77-1

• 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: 5α-androst-3-en-17-one oxime
• CAS: 1093412-77-1
• 化学式: C₁₉H₂₉NO
• 分子量: 287.445
• InChiKey: MSYBFRQYUPRCAZ-HKQXQEGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.03
• 重原子数：
  21.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  32.59
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  5-雄甾-3-烯-17-酮 在 盐酸羟胺 、 sodium acetate trihydrate 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以84%的产率得到5α-androst-3-en-17-one oxime
  参考文献：
  名称：

  5α-Androst-3-en-17-one oxime

  摘要：

  The title compound, C19H29NO, is a C17-oxime derivative of a potent aromatase inhibitor, which surprisingly has been found to have no inhibitory power. It crystallizes with two independent molecules in the asymmetric unit. C = N-O-H center dot center dot center dot N hydrogen bonds link pairs of molecules to form dimers almost parallel to the bc plane. Cohesion of the structure is also due to another three C-H center dot center dot center dot O hydrogen bonds directed along the a axis. This hydrogen-bonding scheme can be correlated to the almost complete loss of inhibitory power of the title compound.

  DOI：

  10.1107/s0108270108023299