((6S,8R,9S,13S,14S)-3-Hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid | 205990-08-5

• 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: ((6S,8R,9S,13S,14S)-3-Hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid
• CAS: 205990-08-5
• 化学式: C₂₀H₂₄O₅
• 分子量: 344.408
• InChiKey: HKJKUGGNQRYTQK-ZNRGTERASA-N

物化性质

• 沸点：
  586.0±50.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.42
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  83.83
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ((6S,8R,9S,13S,14S)-3-Hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以87%的产率得到((6S,8R,9S,13S,14S,17S)-3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid
  参考文献：
  名称：

  Synthesis of New Immunogens for Estrone and Estradiol-17β and Antisera Evaluation

  摘要：

  Syntheses of the 6 alpha-O-carboxymethyl ether derivatives of estrone and estradiol-17 beta and the preparation of their bovine serum albumin conjugates are described. The generation and evaluation of antisera produced from these conjugates is discussed. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(97)00156-6
• 作为产物：
  描述：

  ((6S,8R,9S,13S,14S)-3-Hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 14.0h， 以89%的产率得到((6S,8R,9S,13S,14S)-3-Hydroxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-yloxy)-acetic acid
  参考文献：
  名称：

  Synthesis of New Immunogens for Estrone and Estradiol-17β and Antisera Evaluation

  摘要：

  Syntheses of the 6 alpha-O-carboxymethyl ether derivatives of estrone and estradiol-17 beta and the preparation of their bovine serum albumin conjugates are described. The generation and evaluation of antisera produced from these conjugates is discussed. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(97)00156-6