16α,17β-diacetoxy-3-methoxy-estra-1,3,5(10)-triene | 2394-15-2

• 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: 16α,17β-diacetoxy-3-methoxy-estra-1,3,5(10)-triene
• 英文别名: 16α,17β-Diacetoxy-3-methoxy-oestra-1,3,5(10)-trien；(8R)-3-Methoxy-16t,17c-diacetoxy-13c-methyl-(8rH,9tH,14tH)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren；3-Methoxy-16α,17β-diacetoxy-oestratrien-(1,3,5(10))
• CAS: 2394-15-2
• 化学式: C₂₃H₃₀O₅
• 分子量: 386.488
• InChiKey: WWLYLQKLALYXPH-PZORDLPLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  61.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  16α,17β-diacetoxy-3-methoxy-estra-1,3,5(10)-triene 在 三氯化铝 、 间氯过氧苯甲酸 作用下， 以 二硫化碳 、 二氯甲烷 、 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Water-soluble metabolites of the estrogens. Quantitation of C-18 tetrols in rat feces

  摘要：

  Several radioactive estrogens possessing one, two and three hydroxyl groups were injected orally (and in the case of estrone sulfate also intraperitoneally) into adult male rats. The rats were either intact or had ligated or cannulated bile ducts. Two unconjugated estrogen tetrols together represented 21 - 87% of the total metabolites in the intact rat. One of the tetrols was 2-hydroxyestriol (estra-1,3,5(10)-triene-2,3,16alpha,17beta-tetrol); the other may be estra-1,3,5(10)-triene-2,3,6xi,17beta-tetrol but this was not confirmed. It is concluded that poly-hydroxylated estrogens represent a very large proportion of the previously unidentified water-soluble metabolites of the estrogens in the adult male rat.

  DOI：

  10.1016/0039-128x(76)90055-6
• 作为产物：
  描述：

  雌三醇 在 甲醇 作用下， 生成 16α,17β-diacetoxy-3-methoxy-estra-1,3,5(10)-triene
  参考文献：
  名称：

  Sano, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1937, vol. 57, p. 23,24; dtsch. Ref. S. 4

  摘要：

  DOI：

文献信息

• Adam et al., Biochemical Journal, 1932, vol. 26, p. 1233,1240
  作者：Adam et al.

  DOI：——

  日期：——
• Butenandt; Schaeffler, Zeitschrift fur Naturforschung, 1946, vol. 1, p. 82,85
  作者：Butenandt、Schaeffler

  DOI：——

  日期：——
• Huffman, Journal of Biological Chemistry, 1947, vol. 169, p. 167,169
  作者：Huffman

  DOI：——

  日期：——