methyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-5',5',10,10',10',13,20',20'-octamethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,15'-21,22,23,24-tetrahydroporphyrin]-17-yl]pentanoate | 1160947-88-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: methyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-5',5',10,10',10',13,20',20'-octamethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,15'-21,22,23,24-tetrahydroporphyrin]-17-yl]pentanoate
• CAS: 1160947-88-5
• 化学式: C₅₀H₇₀N₄O₂
• 分子量: 759.131
• InChiKey: BZZKRUVICPAQCI-OFUJCTFSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  56
• 可旋转键数：
  5
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  89.5
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,2'-(2,2-丙烷二基)二(1H-吡咯) 、 丙酮 、 methyl 3,3-bis(pyrrol-2-yl)-5β-cholan-24-oate 在 三氟乙酸 作用下， 反应 1.5h， 以24%的产率得到methyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-5',5',10,10',10',13,20',20'-octamethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,15'-21,22,23,24-tetrahydroporphyrin]-17-yl]pentanoate
  参考文献：
  名称：

  Synthesis of spiroannulated oligopyrrole macrocycles derived from lithocholic acid

  摘要：

  Two new steroidal spiroannulated calix[4]pyrroles 5 and 10, derived from bile acids (lithocholate), were prepared by the acid catalyzed condensation of methyl-3,3-bis(pyrrol-2-yl)-5 beta-cholan-24-oate 3 with carbonyl Compounds and with 2.2'-propane-2,2-diylbis(1H-pyrrole), respectively. The new compounds were fully characterized by physicochemical methods. (C) 2009 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2009.04.004

文献信息

• Synthesis of spiroannulated oligopyrrole macrocycles derived from lithocholic acid
  作者：Nguyen Thi Thu Huong、Petra Klímková、Alessandro Sorrenti、Giovanna Mancini、Pavel Drašar

  DOI：10.1016/j.steroids.2009.04.004

  日期：2009.8

  Two new steroidal spiroannulated calix[4]pyrroles 5 and 10, derived from bile acids (lithocholate), were prepared by the acid catalyzed condensation of methyl-3,3-bis(pyrrol-2-yl)-5 beta-cholan-24-oate 3 with carbonyl Compounds and with 2.2'-propane-2,2-diylbis(1H-pyrrole), respectively. The new compounds were fully characterized by physicochemical methods. (C) 2009 Elsevier Inc. All rights reserved.