methyl 3α-acetoxy-7α,12α-bis[(4-(trifluoromethyl)phenylaminocarbonyl)amino]-5β-cholan-24-oate | 1266351-61-4

• 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: methyl 3α-acetoxy-7α,12α-bis[(4-(trifluoromethyl)phenylaminocarbonyl)amino]-5β-cholan-24-oate
• 英文别名: Methyl 3alpha-acetoxy-7alpha,12alpha-bis-[N'-(4-trifluoromethylphenyl)ureido]-5beta-cholan-24-oate；methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• CAS: 1266351-61-4
• 化学式: C₄₃H₅₄F₆N₄O₆
• 分子量: 836.915
• InChiKey: BXRZXBDQNCUVFP-SZKJAVJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  59
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  135
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  methyl 3α-acetoxy-7α,12α-di[N-(t-butyloxycarbonyl)amino]-5β-cholan-24-oate 在 4-二甲氨基吡啶 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 生成 methyl 3α-acetoxy-7α,12α-bis[(4-(trifluoromethyl)phenylaminocarbonyl)amino]-5β-cholan-24-oate
  参考文献：
  名称：

  Diaxial Diureido Decalins as Compact, Efficient, and Tunable Anion Transporters

  摘要：

  Decalins bearing two axial -NHCONHAr substituents and an ester-linked alkyl side chain have been synthesized and studied as anion receptors and transporters. The design relates to steroid-based "cholapods" but is more compact and less intrinsically lipophilic. Transport rates depend on both NHAr and the alkyl side chain. High activities can be achieved; with optimal substitution, chloride-nitrate exchange across vesicle membranes is measurable at transporter/lipid ratios as low as 1:250000.

  DOI：

  10.1021/ja1076102