3α-azido-7α-[(4-trifluoromethylphenyl)-aminocarbonylamino]-12α-[(2-nitrobenzenesulfonyl)-amino]-5β-cholan-24-oic acid | 1186386-51-5

• 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: 3α-azido-7α-[(4-trifluoromethylphenyl)-aminocarbonylamino]-12α-[(2-nitrobenzenesulfonyl)-amino]-5β-cholan-24-oic acid
• CAS: 1186386-51-5
• 化学式: C₃₈H₄₈F₃N₇O₇S
• 分子量: 803.903
• InChiKey: ZWVPMFTXVSIVIV-UKFXGETOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.51
• 重原子数：
  56.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  216.5
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  methyl 3α-azido-7α-[(4-trifluoromethylphenyl)-aminocarbonylamino]-12α-[(2-nitrobenzenesulfonyl)-amino]-5β-cholan-24-oate 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 72.0h， 以88%的产率得到3α-azido-7α-[(4-trifluoromethylphenyl)-aminocarbonylamino]-12α-[(2-nitrobenzenesulfonyl)-amino]-5β-cholan-24-oic acid
  参考文献：
  名称：

  Two-colour screening in combinatorial chemistry: prospecting for enantioselectivity in a library of steroid-based receptors

  摘要：

  The screening of resin-bound combinatorial libraries with pairs of dye-tagged substrates is a powerful strategy for discovering selective receptors. However, implementation has been hampered by a lack of complementary but chemically similar dyes. We now show that the well-established Disperse Red 1 and the recently-introduced Bristol Blue 1 can be used in parallel to synthesise 'pseudoenantiomeric' analogues of N-acetyl-alpha-amino acids and of the anti-inflammatory drug Naproxen. A steroid-based receptor library has been prepared and screened with these substrates. Preliminary results suggest that some members may be highly enantioselective receptors for N-acetyl-alpha-amino acids. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.06.018