2-tert-Butoxycarbonylamino-6-((8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexanoic acid | 133546-19-7

• 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: 2-tert-Butoxycarbonylamino-6-((8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexanoic acid
• CAS: 133546-19-7
• 化学式: C₂₉H₄₂N₂O₆
• 分子量: 514.662
• InChiKey: LZFMNYQCKDFXCU-DBXJCILUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.53
• 重原子数：
  37.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  124.96
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-tert-Butoxycarbonylamino-6-((8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexanoic acid 在 三氟乙酸 作用下， 以 various solvent(s) 为溶剂， 以57%的产率得到Nε-(3-hydroxy-16-oxoestra-1,3,5(10)-trien-17β-yl)-L-lysine dihydrochloride
  参考文献：
  名称：

  Preparation of Nε-(3-hydroxy-16-oxoestra-1,3,5(10)-trien-17β-YL)-l-lysine, 16α-hydroxyestrone-lysing adduct, via heyns rearrangement

  摘要：

  Preparation of a stable covalent adduct from 16-alpha-hydroxyestrone with the epsilon-amino group of lysine via two step reactions involving Schiff base formation followed by Heyns rearrangement is described.

  DOI：

  10.1016/s0040-4039(00)92047-1
• 作为产物：
  描述：

  2-tert-Butoxycarbonylamino-6-((8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexanoic acid methyl ester 在 sodium hydroxide 作用下， 以79%的产率得到2-tert-Butoxycarbonylamino-6-((8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-16-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexanoic acid
  参考文献：
  名称：

  Preparation of Nε-(3-hydroxy-16-oxoestra-1,3,5(10)-trien-17β-YL)-l-lysine, 16α-hydroxyestrone-lysing adduct, via heyns rearrangement

  摘要：

  Preparation of a stable covalent adduct from 16-alpha-hydroxyestrone with the epsilon-amino group of lysine via two step reactions involving Schiff base formation followed by Heyns rearrangement is described.

  DOI：

  10.1016/s0040-4039(00)92047-1