(8R,9S,13S,14S,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-13-methyl-17-[3-(2,2,5,5-tetramethyl-[1,2,5]azadisilolidin-1-yl)-prop-1-ynyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol | 220594-33-2

• 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: (8R,9S,13S,14S,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-13-methyl-17-[3-(2,2,5,5-tetramethyl-[1,2,5]azadisilolidin-1-yl)-prop-1-ynyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
• CAS: 220594-33-2
• 化学式: C₃₃H₅₅NO₂Si₃
• 分子量: 582.062
• InChiKey: JVCPYJHMQMEZCG-ZTWUEOBVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.39
• 重原子数：
  39.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  32.7
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (8R,9S,13S,14S,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-13-methyl-17-[3-(2,2,5,5-tetramethyl-[1,2,5]azadisilolidin-1-yl)-prop-1-ynyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol 在 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Ligands for the estrogen receptor, containing cyclopentadienyltricarbonylrhenium units

  摘要：

  As model systems for estrogens labeled with technetium-99m that might be used as in vivo imaging agents for estrogen receptor (ER)-positive breast tumors, we have prepared and determined the ER binding affinity of a series of nonsteroidal and steroidal estrogens substituted with a cyclopentadienyltricarbonylrhenium unit. While this organometallic unit interfered with ER binding when it was tethered close to the ligand, those analogs in which it was attached through a 17 alpha-ethynyl link (provided that the link was not polar) showed high ER affinity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00592-7
• 作为产物：
  描述：

  3-(O-tert-butyl(dimethyl)silyl)estrone 、 以 四氢呋喃 为溶剂， 生成 (8R,9S,13S,14S,17S)-3-(tert-Butyl-dimethyl-silanyloxy)-13-methyl-17-[3-(2,2,5,5-tetramethyl-[1,2,5]azadisilolidin-1-yl)-prop-1-ynyl]-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
  参考文献：
  名称：

  Ligands for the estrogen receptor, containing cyclopentadienyltricarbonylrhenium units

  摘要：

  As model systems for estrogens labeled with technetium-99m that might be used as in vivo imaging agents for estrogen receptor (ER)-positive breast tumors, we have prepared and determined the ER binding affinity of a series of nonsteroidal and steroidal estrogens substituted with a cyclopentadienyltricarbonylrhenium unit. While this organometallic unit interfered with ER binding when it was tethered close to the ligand, those analogs in which it was attached through a 17 alpha-ethynyl link (provided that the link was not polar) showed high ER affinity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00592-7