2-ethyl-16-dimethyl-3,17-O,O-bis-sulfamoyl estradiol | 880648-94-2

• 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: 2-ethyl-16-dimethyl-3,17-O,O-bis-sulfamoyl estradiol
• 英文别名: [(8R,9S,13S,14S,17S)-2-ethyl-13,16,16-trimethyl-3-sulfamoyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] sulfamate
• CAS: 880648-94-2
• 化学式: C₂₂H₃₄N₂O₆S₂
• 分子量: 486.654
• InChiKey: NMQQULIGJZBKJW-NWIYRFSSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  156
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-ethyl-16-dimethyl estradiol 在 氨基磺酰氯 作用下， 以 异丁酰胺 为溶剂， 反应 3.0h， 以72%的产率得到2-ethyl-16-dimethyl-3,17-O,O-bis-sulfamoyl estradiol
  参考文献：
  名称：

  [EN] 2-SUBSTITUTED ESTROGEN SULPHAMATES FOR INHIBITION OF STEROID SULPHATASE
  [FR] COMPOSÉ

  摘要：

  公开号：

  WO2006032885A3

文献信息

• COMPOUND
  申请人：Leese Matthew

  公开号：US20070225256A1

  公开（公告）日：2007-09-27

  The present invention provides a compound comprising a steroidal ring system and an optional group R1 selected from any one of —OH, a sulphamate group, a phosphonate group, a thiophosphonate group, a sulphonate group or a sulphonamide group; wherein the A ring of the steroidal ring system is optionally substituted at position 2 or 4 with a group R 4 which may be a suitable subtituent, wherein the D ring of the steroidal ring system is substituted by a group R 2 of the formula -L-R 3 , wherein L is an optional linker group and R 3 is selected from groups which are or which comprise one of (i) —SO 2 R 5 , wherein R 5 is H, a hydrocarbyl group or a bond or group attached to the D ring; (ii) —NO 2 ; (iii) —SOR 6 , wherein R 6 is H or a hydrocarbyl group; (iv) —R 7 , wherein R 7 is a halogen; (v) -alkyl; (vi) —C(═O)R 3 , wherein R 3 is H or hydrocarbyl; (vii) —C≡CR 9 , wherein R 9 is H or hydrocarbyl; (viii) —OC(═O)NR 10 R 11 wherein R 10 and R 11 are independently selected from H and hydrocarbyl; (ix), (x), (xi), (xii) and (xiii) are formulae wherein when R 3 is -alkyl, R 4 is present as a hydrocarbon group, when R 3 is —NO 2 R 4 is present and/or R 1 is present as a sulphamate group, and when R 3 is —C(═O)R 3 R 4 is present and R 1 is present as a sulphamate group.
• [EN] 2-SUBSTITUTED ESTROGEN SULPHAMATES FOR INHIBITION OF STEROID SULPHATASE<br/>[FR] COMPOSÉ
  申请人：STERIX LTD

  公开号：WO2006032885A3

  公开（公告）日：2006-08-24