2-((((8R,9S,13S,14S,17S)-3-(benzoyloxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-ylidene)amino)oxy)acetic acid | 65132-67-4

• 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
• 英文名称: 2-((((8R,9S,13S,14S,17S)-3-(benzoyloxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-ylidene)amino)oxy)acetic acid
• CAS: 65132-67-4
• 化学式: C₂₇H₂₉NO₆
• 分子量: 463.53
• InChiKey: TZFAHTADQHVPAO-XSPZPZKESA-N

物化性质

• 沸点：
  641.4±65.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.39
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  105.42
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-((((8R,9S,13S,14S,17S)-3-(benzoyloxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-ylidene)amino)oxy)acetic acid 在 氢氧化钾 作用下， 生成 1,3,5[10]-雌甾三烯-3,17-二醇-6-酮 6-[O-羧甲基]肟
  参考文献：
  名称：

  Production of antisera against contraceptive steroids

  摘要：

  A four step synthesis of 6-(0-carboxymethyl) oximinoethynylestradiol is reported. This compound, 6-(0-carboxymethyl) oximinomestranol, the 3-(0-carboxymethyl) oximes of norethindrone and norgestrel and the 3-hemisuccinate of ethynylestradiol were synthesized and conjugated with bovine serum albumin. Rabbits were immunized at 3 dose levels of haptene (20, 66 and 200 nmoles) and eight weeks later with a booster containing 66 nmoles of haptene. The antibody titer and association constant of responding rabbits was nearly independent of dose although most antibody production occurred after the booster injection. Antibodies to mestranol crossreacted more than 100 percent with ethynylestradiol and to a small extent with norethindrone and norgestrel.

  DOI：

  10.1016/0039-128x(77)90139-8
• 作为产物：
  描述：

  羧甲基羟胺半盐酸盐 、 [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] benzoate 在 sodium acetate 作用下， 生成 2-((((8R,9S,13S,14S,17S)-3-(benzoyloxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-ylidene)amino)oxy)acetic acid
  参考文献：
  名称：

  Production of antisera against contraceptive steroids

  摘要：

  A four step synthesis of 6-(0-carboxymethyl) oximinoethynylestradiol is reported. This compound, 6-(0-carboxymethyl) oximinomestranol, the 3-(0-carboxymethyl) oximes of norethindrone and norgestrel and the 3-hemisuccinate of ethynylestradiol were synthesized and conjugated with bovine serum albumin. Rabbits were immunized at 3 dose levels of haptene (20, 66 and 200 nmoles) and eight weeks later with a booster containing 66 nmoles of haptene. The antibody titer and association constant of responding rabbits was nearly independent of dose although most antibody production occurred after the booster injection. Antibodies to mestranol crossreacted more than 100 percent with ethynylestradiol and to a small extent with norethindrone and norgestrel.

  DOI：

  10.1016/0039-128x(77)90139-8