(4R)-4-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-dimethylaminoethyl)pentanamide | 36016-89-4

• 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: (4R)-4-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-dimethylaminoethyl)pentanamide
• 英文别名: 3α,12α-dihydroxy-5β-cholanoic acid-(24)-(2-dimethylamino-ethylamide)；3α.12α-Dihydroxy-N-(2dimethylamino-aethyl)-5β-cholanamid-(24)；3α,12α-Dihydroxy-5β-cholansaeure-(24)-(2-dimethylamino-aethylamid)；(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(dimethylamino)ethyl]pentanamide
• CAS: 36016-89-4
• 化学式: C₂₈H₅₀N₂O₃
• 分子量: 462.717
• InChiKey: DRJVMOBKAWOALU-BJICXTOASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  72.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (4R)-4-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-dimethylaminoethyl)pentanamide 、 3-溴丙烯 以 氯仿 为溶剂， 以53%的产率得到allyl-[2-[[(4R)-4-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]dimethylammonium bromide
  参考文献：
  名称：

  [EN] COMPOUND FOR TREATING CLOSTRIDIUM DIFFICILE
  [FR] COMPOSÉ DESTINÉ AU TRAITEMENT CONTRE CLOSTRIDIUM DIFFICILE

  摘要：

  这项发明涉及包含第一成分的化合物、组合物和聚合物，该第一成分适用于促进厌氧梭菌（C.diff）的萌发，并包含作为抗菌剂的第二成分。所述化合物、组合物和聚合物可用于在传统抗菌剂无效的情况下销毁C.diff。这些组合物可以制成涂层或材料的形式，主动破坏与其接触的C.diff。胆盐诱导促进萌发。该发明还涉及将这类材料用作治疗C.diff相关疾病和毒性巨结肠的用途。

  公开号：

  WO2016083819A1
• 作为产物：
  描述：

  去氧胆酸 在 吡啶 作用下， 以 氯仿 为溶剂， 反应 26.0h， 生成 (4R)-4-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-dimethylaminoethyl)pentanamide
  参考文献：
  名称：

  Synthesis, Characterization, and Saccharide Binding Studies of Bile Acid − Porphyrin Conjugates

  摘要：

  报告了胆汁酸-卟啉缀合物 (BAP) 的合成和表征。通过监测卟啉部分可见吸收光谱的变化，研究了甲醇水溶液中糖类与 BAP 的结合。尽管这些研究清楚地显示吸光度变化，表明如果非选择性结合则相当高，但质谱研究并没有明确支持这些结果。

  DOI：

  10.3390/12010013

文献信息

• Structure and Dynamics of a Molecular Hydrogel Derived from a Tripodal Cholamide
  作者：Samrat Mukhopadhyay、Uday Maitra、Ira、Guruswamy Krishnamoorthy、Judith Schmidt、Yeshayahu Talmon

  DOI：10.1021/ja046788t

  日期：2004.12.1

  Tripodal cholamide 1 is a supergelator of aqueous fluids. A variety of physical techniques, including cryo-transmission electron microscopy (TEM), circular dichroism (CD), steady-state fluorescence, time-resolved fluorescence, and dynamic light-scattering, were employed to understand the structure and dynamics of the gel. Fluorescent probes [ANS (8-anilinonaphthalene-1-sulfonic acid) and pyrene] reported two critical aggregation concentrations (CAC(1) and CAC(2)) of 1 in predominantly aqueous media, with the minimum gel concentration (MGC) being close to CAC(2). Fluorescence lifetime measurements with pyrene revealed ineffective quenching of pyrene fluorescence by oxygen, possibly caused by slower Brownian diffusion due to the enhanced viscosity in the gel phase. The study of the gelation kinetics by monitoring the ultrafast dynamics of ANS revealed a progressive increase in the aggregate size and the microviscosity of the aqueous pool encompassed by the self-assembled fibrillar network (SAFIN) during the gelation. The striking difference between microviscosity and bulk (macroscopic) viscosity of the gel is also discussed.
• Zur Kenntnis der Erythrophleum-Alkaloide. (7. Mitteilung). �ber ?-Dialkylamino-�thylester und ?-Dialkylamino-�thylamide einiger Gallens�uren
  作者：L. Ruzicka、Pl. A. Plattner、B. G. Engel

  DOI：10.1002/hlca.194402701197

  日期：——