(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aR)-2-hydroxy-3-methoxy-1,6a,8,10a-tetramethyl-8-((R)-3-methylbutan-2-yl)-2,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradeca-hydro-1H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid | 1140751-11-6

• 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: (1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aR)-2-hydroxy-3-methoxy-1,6a,8,10a-tetramethyl-8-((R)-3-methylbutan-2-yl)-2,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradeca-hydro-1H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid
• 英文别名: (1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-8-[(1R)-1,2-dimethylpropyl]-15-hydroxy-14-methoxy-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-4H-1,4a-propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid；(1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-8-[(1R)-1,2-dimethylpropyl]-15-hydroxy-14-methoxy-1,6,6a,7,8,9,10,10a,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-4H-1,4a-propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid；(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-hydroxy-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• CAS: 1140751-11-6
• 化学式: C₃₁H₅₀O₅
• 分子量: 502.735
• InChiKey: VIZJSSRXFPODHT-QDBJBGNFSA-N

物化性质

• 熔点：
  266.7-267.3 °C ()
• 沸点：
  605.4±55.0 °C (Predicted,Press: 760 Torr)
• 密度：
  1.13±0.1 g/cm³ (Predicted,Temp: 20 °C; Press: 760 Torr)
• pKa：
  4.70±0.70 (Predicted,Most Acidic Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  76
• 氢给体数：
  2
• 氢受体数：
  5