methyl (5S,8R,9S,10S,13R,14S,17R)-3-ethylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylate | 159721-41-2

• 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: methyl (5S,8R,9S,10S,13R,14S,17R)-3-ethylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylate
• CAS: 159721-41-2
• 化学式: C₃₁H₅₂O₂S
• 分子量: 488.819
• InChiKey: JKGSUEDPQKHXOU-RJWRAHOQSA-N

物化性质

• 沸点：
  550.613±29.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.029±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.5
• 重原子数：
  34
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl (5S,8R,9S,10S,13R,14S,17R)-3-ethylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylate 在 二异丁基氢化铝 作用下， 以 甲苯 为溶剂， 生成 [(5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-Dimethyl-hexyl)-3-ethylsulfanyl-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-methanol
  参考文献：
  名称：

  The first synthesis of an A-ring fused steroidal isothiazole

  摘要：

  A simple and efficient route to A-ring fused steroidal isothiazoles was developed. The key step involves C-S bond formation via substitution of a vinyl triflate at C-3.

  DOI：

  10.1016/s0040-4039(00)73456-3
• 作为产物：
  描述：

  3-oxo-5α-cholestane-2-carboxylic acid methyl ester 在 sodium hydride 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成 methyl (5S,8R,9S,10S,13R,14S,17R)-3-ethylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxylate
  参考文献：
  名称：

  The first synthesis of an A-ring fused steroidal isothiazole

  摘要：

  A simple and efficient route to A-ring fused steroidal isothiazoles was developed. The key step involves C-S bond formation via substitution of a vinyl triflate at C-3.

  DOI：

  10.1016/s0040-4039(00)73456-3

文献信息

• The first synthesis of an A-ring fused steroidal isothiazole
  作者：Sergio Giacopello、Mónica E. Deluca、Alicia M. Seldes

  DOI：10.1016/s0040-4039(00)73456-3

  日期：1994.9

  A simple and efficient route to A-ring fused steroidal isothiazoles was developed. The key step involves C-S bond formation via substitution of a vinyl triflate at C-3.