566-58-5 (5A-孕烷-3A,20A-二醇,5a-Pregnane-3a,20a-diol)

5A-孕烷-3A,20A-二醇(566-58-5)名称与标识符

名称

中文别名:
5A-孕烷-3A,20A-二醇;5alpha-孕甾-3alpha,20alpha-二醇;
英文别名:
Pregnane-3,20-diol, (3a,5a,20S)-;5α-Pregnane-3α,20α-diol;5α-Pregnane-3α,20α-d;5Α-PREGNANE-3Α,20Α-DIOL,WHITE SOLID;ALLOPREGNANEDIOL(RG);5alpha-Pregnane-3alpha,20alpha-diol;A,20;A-Dihydroxy-5;A-diol;Allopregnane-3;Allopregnane-3alpha,20alpha-diol;Allopregnanediol;A-pregnane;A-Pregnane-3;UNII-97N2Q625GO;AKOS027381316;ALLOPREGNANE-3.ALPHA.,20.ALPHA.-DIOL [MI];YWYQTGBBEZQBGO-CGVINKDUSA-N;Allopregnane-3.alpha.,20.alpha.-diol;SCHEMBL3127007;(3alpha,5alpha,20S)-Prgnane-3,20-diol;(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-1-[(1S)-1-hydroxyethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol;97N2Q625GO;(3R,8R,9S,10S,13S,14S,17S)-17-((S)-1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-ol;CHEBI:81470;Pregnane-3,20-diol, (3.alpha.,5.alpha.,20S)-;CHEMBL1790205;Prgnane-3,20-diol, (3alpha,5alpha,20S)-;5 alpha -Pregnane-3 alpha ,20 alpha -diol;Q27155400;C18042;(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;5alpha-pregnan-3alpha,20alpha-diol;DTXSID40859115;566-58-5;(20S)3alpha,20-Dihydroxy-5alpha-pregnane;5a-Pregnane-3a,20a-diol;5?-PREGNANE-3?,20?-DIOL;5-alpha-Pregnan-3-alpha, 20-alpha-diol;Pregnane-3,20-diol, (3a,5a,20S)-; 5a-Pregnane-3a,20a-diol (8CI); (3a,5a,20S)-Pregnane-3,20-diol; 3a,20a-Dihydroxy-5a-pregnane; Allopregnane-3a,20a-diol; Allopregnanediol;

标识符

InChIKey:
YWYQTGBBEZQBGO-CGVINKDUSA-N
Inchi:
1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES:
O[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](C[C@@H]3CC[C@@H]21)O

5A-孕烷-3A,20A-二醇(566-58-5)物化性质

实验特性

  • LogP : 4.38700
  • PSA : 40.46000
  • 熔点 : 240-242°C
  • 比旋光度 : D20 +17° (c = 0.148 in ethanol)

计算特性

  • 精确分子量 : 320.27200
  • 氢键供体数量 : 2
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 1
  • 同位素质量 : 320.271530387g/mol
  • 重原子数量 : 23
  • 复杂度 : 463
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 5.2
  • 拓扑分子极性表面积 : 40.5Ų