4-(3-{2-[4-(3-amino-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-4-methylsulfanyl-butyrylamino}-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester | 909016-16-6

• 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: 4-(3-{2-[4-(3-amino-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-4-methylsulfanyl-butyrylamino}-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester
• CAS: 909016-16-6
• 化学式: C₅₄H₉₁N₃O₈S
• 分子量: 942.398
• InChiKey: QTVLVSCFCKKKLW-YWTYNQARSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.24
• 重原子数：
  66.0
• 可旋转键数：
  14.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  191.44
• 氢给体数：
  7.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  4-(3-{2-[4-(3-amino-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-4-methylsulfanyl-butyrylamino}-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester 、 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 二异丙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Detection of Hg²⁺ in Aqueous Solutions with a Foldamer-Based Fluorescent Sensor Modulated by Surfactant Micelles

  摘要：

  A hybrid foldamer constructed from six cholate units and two methionines was labeled with a DANSYL (DNS) group. The foldamer was solubilized by surfactant micelles to allow its usage as a fluorescent sensor for mercury ions present in the micromolar range in aqueous solutions. Its sensitivity was largely independent of the concentration of nonionic surfactants but was strongly influenced by both the nature and the concentration of ionic surfactants.

  DOI：

  10.1021/ol061735x
• 作为产物：
  描述：

  4-(3-{2-[4-(3-azido-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-4-methylsulfanyl-butyrylamino}-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester 在 三苯基膦 作用下， 以 四氢呋喃 、 水 为溶剂， 以98%的产率得到4-(3-{2-[4-(3-amino-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-4-methylsulfanyl-butyrylamino}-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester
  参考文献：
  名称：

  Tuning the Sensitivity of a Foldamer-Based Mercury Sensor by Its Folding Energy

  摘要：

  A fluorescent sensor for Hg2+ was obtained by incorporation of two methionine units into a cholate hexamer and by attaching a Dansyl group at the chain end. Folding could be made highly favorable or unfavorable in different solvents. Because folding was required to bring the sulfur groups together to chelate the mercury ion, binding affinity of the foldamer and, thus, its sensitivity as a sensor, could be tuned over broad ranges (at least 5 orders of magnitude) by solvent changes.

  DOI：

  10.1021/ja062001i