3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylic acid | 1174040-57-3

• 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: 3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylic acid
• 英文别名: (3S,8S,9S,10R,13S,14S,17S)-3-[[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
• CAS: 1174040-57-3
• 化学式: C₄₀H₅₉NO₄
• 分子量: 617.913
• InChiKey: WCLAGCCXQJTCFO-AQSRBGGOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  45
• 可旋转键数：
  3
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  86.6
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylic acid 、 1-羟基苯并三唑一水物 在 N,N'-二异丙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以57%的产率得到benzotriazol-1-yl 3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylate
  参考文献：
  名称：

  Steroids linked with amide bond—Extended cholesterol

  摘要：

  New type of linear cholesterol-like molecules based on cholesterol extended by attachment of etienic acid derivatives was designed and oligosteroids with two to four units were synthesized. Amide bond was used for inter steroid connections and 1-hydroxybenzotriazole active ester method was adapted for their formations. Use of disteroids as larger building blocks was applied. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2008.09.010
• 作为产物：
  描述：

  Methyl 3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylate 在 氢氧化钾 作用下， 以 乙醇 、 水 为溶剂， 反应 48.0h， 以96%的产率得到3β-(3β-hydroxyandrost-5-ene-17β-carboxamido)androst-5-ene-17β-carboxylic acid
  参考文献：
  名称：

  Steroids linked with amide bond—Extended cholesterol

  摘要：

  New type of linear cholesterol-like molecules based on cholesterol extended by attachment of etienic acid derivatives was designed and oligosteroids with two to four units were synthesized. Amide bond was used for inter steroid connections and 1-hydroxybenzotriazole active ester method was adapted for their formations. Use of disteroids as larger building blocks was applied. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2008.09.010