N-(2-hydroxyethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide | 63266-83-1

• 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: N-(2-hydroxyethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide
• 英文别名: (4R)-N-(2-hydroxyethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• CAS: 63266-83-1
• 化学式: C₂₆H₄₅NO₅
• 分子量: 451.647
• InChiKey: XOFWBALXPOHHAW-HZAMXZRMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  110
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  胆酸甲酯 、 C.I.酸性橙108 以 甲醇 为溶剂， 以92%的产率得到N-(2-hydroxyethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide
  参考文献：
  名称：

  Syntheses and structural study of bile acid amidoalcohols

  摘要：

  Preparation, structural and thermoanalytical characterization of fourteen N-hydroxyalkyl 5 beta-cholan-24-amides have been performed in this study. The utilized techniques include liquid state and CP-MAS C-13 NMR spectroscopy, thermogravimetry, differential scanning calorimetry, and also powder and single crystal X-ray crystallography. The results were discussed and compared to each other and also to previous findings on similar compounds. One pure hydrate form was obtained. Six new single crystal structures were determined, including one hydrated chloroform solvate. Decomposition temperatures were found to correlate with the side chain length, and the number of the hydroxyl groups. The spatial direction of the groups in the steroid skeleton was also found to be relevant in predicting the thermal properties of bile acid amidoalcohols studied. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2008.06.006

文献信息

• Syntheses and structural study of bile acid amidoalcohols
  作者：Arto Valkonen、Manu Lahtinen、Erkki Kolehmainen

  DOI：10.1016/j.steroids.2008.06.006

  日期：2008.11

  Preparation, structural and thermoanalytical characterization of fourteen N-hydroxyalkyl 5 beta-cholan-24-amides have been performed in this study. The utilized techniques include liquid state and CP-MAS C-13 NMR spectroscopy, thermogravimetry, differential scanning calorimetry, and also powder and single crystal X-ray crystallography. The results were discussed and compared to each other and also to previous findings on similar compounds. One pure hydrate form was obtained. Six new single crystal structures were determined, including one hydrated chloroform solvate. Decomposition temperatures were found to correlate with the side chain length, and the number of the hydroxyl groups. The spatial direction of the groups in the steroid skeleton was also found to be relevant in predicting the thermal properties of bile acid amidoalcohols studied. (C) 2008 Elsevier Inc. All rights reserved.