(13S,17S)-17-[二(丙-2-基)氨基甲酰]-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-磺酸钾 | 131267-92-0

• 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
• 中文名称: (13S,17S)-17-[二(丙-2-基)氨基甲酰]-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-磺酸钾
• 中文别名: 17-(N,N-二异丙基氨基甲酰)雌-1,3,5(10)-三烯-3-磺酸
• 英文名称: potassium 17β-(N,N-diisopropylcarbamoyl)estra-1,3,5(10)-triene-3-sulfonate
• 英文别名: 17-(N,N-Diisopropylcarbamoyl)estra-1,3,5(10)-triene-3-sulfonic acid；potassium;(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
• CAS: 131267-92-0
• 化学式: C₂₅H₃₆NO₄S*K
• 分子量: 485.729
• InChiKey: QZADTSPYJZFWLE-VJZQHCJMSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  85.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (8S,9S,13S,14S,17S)-17-Diisopropylcarbamoyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-sulfonyl chloride 在 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 生成 (13S,17S)-17-[二(丙-2-基)氨基甲酰]-13-甲基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-3-磺酸钾
  参考文献：
  名称：

  Synthesis of a steroidal A ring aromatic sulfonic acid as an inhibitor of steroid Sa-reductase

  摘要：

  The synthesis of 17-beta-(N,N-diisopropylcarbamoyl)estra-1,3,5(10)-triene-3-sulfonic acid (3) has been accomplished. Sulfonate 3 was designed as a novel inhibitor of human steroid 5-alpha-reductase based on considerations of enzyme mechanisms, and exhibits an inhibition constant in the low nanomolar range.

  DOI：

  10.1016/0039-128x(91)90106-6

文献信息

• Synthesis of a steroidal A ring aromatic sulfonic acid as an inhibitor of steroid Sa-reductase
  作者：Dennis A. Holt、Hye-Ja Oh、Mark A. Levy、Brian W. Metcalf

  DOI：10.1016/0039-128x(91)90106-6

  日期：1991.1

  The synthesis of 17-beta-(N,N-diisopropylcarbamoyl)estra-1,3,5(10)-triene-3-sulfonic acid (3) has been accomplished. Sulfonate 3 was designed as a novel inhibitor of human steroid 5-alpha-reductase based on considerations of enzyme mechanisms, and exhibits an inhibition constant in the low nanomolar range.