methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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 | 1381798-76-0

• 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: methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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: 1381798-76-0
• 化学式: C₅₀H₇₀N₄O₄
• 分子量: 791.13
• InChiKey: XVRBAFSIEGWXTF-AAUMKXOGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10
• 重原子数：
  58
• 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：
  130
• 氢给体数：
  6
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  胆酸 在 吡啶 、 甲醇 、 chromium (VI) oxide 、 对甲苯磺酸 、 三氟乙酸 、 sodium hydroxide 作用下， 以 二氯甲烷 、 水 、 异丙醇 为溶剂， 反应 77.33h， 生成 methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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 cholic acid based calixpyrroles and porphyrins

  摘要：

  New cholic acid based calix[4]pyrroles and porphyrins were prepared and their properties were studied. It was confirmed by spectral measurements that the superassembly of 5, 15-bis(3 alpha, 7 alpha, 12 alpha-trihydroxy-5 beta-cholan-24-yl)-10,20-diphenylporphyrin, the best candidate for this study from the conjugates prepared, may be influenced not only by the solvent mixture composition (polar/non-polar component ratio) but by time as well. (c) 2012 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2012.04.008