(4S,6aR,6bS,8aS,14aS,14bR)-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,14,14a,14b-dodecahydro-1H-imidazo[2,1-b]naphtho[2',1':4,5]indeno[1,2-d]thiazole-4,11-diyl bis(4-methylbenzenesulfonate) | 1552306-43-0

• 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
• 英文名称: (4S,6aR,6bS,8aS,14aS,14bR)-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,14,14a,14b-dodecahydro-1H-imidazo[2,1-b]naphtho[2',1':4,5]indeno[1,2-d]thiazole-4,11-diyl bis(4-methylbenzenesulfonate)
• CAS: 1552306-43-0
• 化学式: C₃₆H₄₀N₂O₆S₃
• 分子量: 692.921
• InChiKey: ZNCOCYPOUSLMRL-FXUHKVLTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.53
• 重原子数：
  47.0
• 可旋转键数：
  6.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  104.04
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (4S,6aR,6bS,8aS,14aS,14bR)-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,14,14a,14b-dodecahydro-1H-imidazo[2,1-b]naphtho[2',1':4,5]indeno[1,2-d]thiazole-4,11-diyl bis(4-methylbenzenesulfonate) 、 4-甲苯硫酚 以 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of dehydroepiandrosterone-fused thiazole, imidazo[2,1-b]thiazole, pyridine steroidal analogues

  摘要：

  A series of steroidal[17,16-b]thiazole, steroidal[1,2-b]pyridine and steroidal[17,16-d]thiazole[2,1-b]imidazo products were synthesized through a convenient and productive method. Anti-proliferation activity against EC109 (human esophageal carcinoma), EC9706 (human esophageal carcinoma) and MGC-803 (human gastric carcinoma) cell lines was examined in vitro. Among the screened compounds, several highly potential compounds were located. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2013.12.003
• 作为产物：
  描述：

  D-ring fused imidazo[2,1-b]thiazole 、 对甲苯磺酰氯 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 以97%的产率得到(4S,6aR,6bS,8aS,14aS,14bR)-6a,8a-dimethyl-3,4,5,6,6a,6b,7,8,8a,14,14a,14b-dodecahydro-1H-imidazo[2,1-b]naphtho[2',1':4,5]indeno[1,2-d]thiazole-4,11-diyl bis(4-methylbenzenesulfonate)
  参考文献：
  名称：

  Synthesis and biological evaluation of dehydroepiandrosterone-fused thiazole, imidazo[2,1-b]thiazole, pyridine steroidal analogues

  摘要：

  A series of steroidal[17,16-b]thiazole, steroidal[1,2-b]pyridine and steroidal[17,16-d]thiazole[2,1-b]imidazo products were synthesized through a convenient and productive method. Anti-proliferation activity against EC109 (human esophageal carcinoma), EC9706 (human esophageal carcinoma) and MGC-803 (human gastric carcinoma) cell lines was examined in vitro. Among the screened compounds, several highly potential compounds were located. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2013.12.003