17α-ethinyl-17-hydroxy-3-methoxy-9-oxo-9,11-secoestra-1,3,5(10)-trien-11-oic acid | 104150-59-6

• 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: 17α-ethinyl-17-hydroxy-3-methoxy-9-oxo-9,11-secoestra-1,3,5(10)-trien-11-oic acid
• CAS: 104150-59-6
• 化学式: C₂₁H₂₄O₅
• 分子量: 356.419
• InChiKey: NADGBWVZHAWJCC-USNOLKROSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  83.83
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  美雌醇 以 乙醇 、 水 为溶剂， 反应 1.17h， 生成 9(11)-去氢美雌醇 、 17α-ethinyl-3-methoxy-9β-estra-1,3,5(10)-triene-9,17-diol 、 17α-ethinyl-3-methoxy-10,17-dihydroxy-9,10-secoestra-1,3,5(10)-trien-9-one 、 17α-ethinyl-17-hydroxy-3-methoxy-9-oxo-9,11-secoestra-1,3,5(10)-trien-11-oic acid
  参考文献：
  名称：

  Mestranol: The assignment of its 1H and 13C NMR spectra by means of two-dimensional NMR spectroscopy, and its photochemical decomposition

  摘要：

  The 1H- and 13C-nmr spectra of mestranol were assigned with the help of a 2 D-J-resolved, a 2D spin echo J-correlated (SECSY) and a 2D 1H-13C hetero-shift correlation experiment. The analysis of the spectra facilitated the identification of some of the photodecomposition products of mestranol. It was shown that, upon irradiation with UV-B light in water-ethanol (1:1, v/v), products are formed by oxidation of rings B and C of the steroid.

  DOI：

  10.1016/0039-128x(85)90040-6