三乙氧基(11-三甲基硅杂氧基十一烷基)硅烷 | 75005-50-4

• 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
• 中文名称: 三乙氧基(11-三甲基硅杂氧基十一烷基)硅烷
• 英文名称: 2-hydroxy-estradiol-17-sulfate
• 英文别名: 2-Hydroxyestradiol 17-sulfate；[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
• CAS: 75005-50-4
• 化学式: C₁₈H₂₄O₆S
• 分子量: 368.451
• InChiKey: LKEXGMTXKRKYSA-XSSYPUMDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-hydroxyestradiol-3,17-disulfate 在 arylsulfatase (type III from abalone entrails) 作用下， 以 acetate buffer 为溶剂， 反应 1.0h， 生成 三乙氧基(11-三甲基硅杂氧基十一烷基)硅烷
  参考文献：
  名称：

  Metabolism of [6,7-3H, 35S] estradiol 17-sulfate in rats

  摘要：

  To confirm whether or not the sulfo group of estradiol 17-sulfate (ES) is removed during in vivo metabolism in rats, the doubly labeled conjugate [6,7-H-3,S-35] ES was injected into rats, and its biliary and urinary metabolites were determined by reverse isotope dilution method (RIDM). In male rats, the major radioactivity was detected in biliary disulfate fraction, which was composed of mainly ES and its two minor metabolites, 2-hydroxyestradiol 17-sulfate (2-OH-ES) and 2-methoxyestradiol 17-sulfate (2-MeO-ES). In female rats, in contrast, the radioactivity was dispersed into three fractions:biliary monosulfate, biliary disulfate, and urinary monosulfate fractions (Frs.) In both monosulfate Frs., 7beta-hydroxyestradiol 17-sulfate was detected as the major metabolite followed by 6alpha-, 6beta-, and 15beta-hydroxyestradiol 17-sulfates. Like male rats, 2-OH-ES and 2-Meo-ES as the minor products were detected in biliary disulfate fraction. The isotope ratios of ES and its metabolites in both sexes were essentially the same as that of the dose except that of 6alpha-hydroxylated metabolite, which may be derived from the loss of the tritium labeled at C6. These results confirm the occurrence of the direct metabolism of ES in rats. (C) 2003 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(03)00037-0

文献信息

• US8592166B2
  申请人：——

  公开号：US8592166B2

  公开（公告）日：2013-11-26