(R)-4-{(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(3-Carboxy-propionylamino)-ethoxy]-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl}-pentanoic acid methyl ester | 135053-95-1

• 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: (R)-4-{(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(3-Carboxy-propionylamino)-ethoxy]-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl}-pentanoic acid methyl ester
• 英文别名: 4-[2-[[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylamino]-4-oxobutanoic acid
• CAS: 135053-95-1
• 化学式: C₃₁H₅₁NO₈
• 分子量: 565.748
• InChiKey: UCNUTKXFCAHHKU-LWBHGIGPSA-N

物化性质

• 沸点：
  732.6±60.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  142
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (R)-4-{(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(3-Carboxy-propionylamino)-ethoxy]-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl}-pentanoic acid methyl ester 、 在 sodium carbonate 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成
  参考文献：
  名称：

  Bile acid–oligodeoxynucleotide conjugates: synthesis and liver excretion in rats

  摘要：

  The synthesis of bile acid-oligodeoxynucleotide conjugates via the 3-OH group of the bile acids is described. When used in vivo in rats, covalent conjugation of an oligodeoxynucleotide via a linker to cholic acid resulted in an increased biliary excretion of bile acid-oligodeoxynucleotide conjugates compared to unconjugated oligodeoxynucleotides. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00048-8
• 作为产物：
  描述：

  丁二酸酐 、 3β-(2-aminoethoxy)-7α,12α-dihydroxy-5β-cholan-24-oic acid methylester 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 生成 (R)-4-{(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(3-Carboxy-propionylamino)-ethoxy]-7,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl}-pentanoic acid methyl ester
  参考文献：
  名称：

  Bile acid–oligodeoxynucleotide conjugates: synthesis and liver excretion in rats

  摘要：

  The synthesis of bile acid-oligodeoxynucleotide conjugates via the 3-OH group of the bile acids is described. When used in vivo in rats, covalent conjugation of an oligodeoxynucleotide via a linker to cholic acid resulted in an increased biliary excretion of bile acid-oligodeoxynucleotide conjugates compared to unconjugated oligodeoxynucleotides. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00048-8