1499-59-8 (炔诺酮杂质E,5b-Dihydrocortisone Acetate 21-Acetate)

炔诺酮杂质E(1499-59-8)名称与标识符

名称

中文别名:
17-alpha,21-二羟基-5-beta-孕甾烷-3,11,20-三酮 21-乙酸酯;炔诺酮杂质E;
英文别名:
Pregnane-3,11,20-trione,21-(acetyloxy)-17-hydroxy-, (5b)- (9CI);17-alpha,21-dihydroxy-5-beta-pregnane-3,11,20-trione 21-acetate;[2-[(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;5β-Dihydrocortisone Acetate 21-Acetate;terahydrocortisone-21-acetate;NSC22843;L 491297-0;21-Acetyloxy-17-hydroxy-5β-pregnane-3,11,20-trione;17,21-Dihydroxy-5β-pregnane-3,11,20-trione 21-Acetate;Pregnane-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-, (5.beta.)-;CS-0620847;Pregnane-3,20-trione, 21-(acetyloxy)-17-hydroxy-, (5.beta.)-;5;A-Dihydrocortisone acetate;Pregnane-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-, (5beta)- (9CI);21-ACETYLOXY-17-HYDROXY-5.BETA.-PREGNANE-3,11,20-TRIONE;UNII-V3B5QZ569N;NSC-22843;EINECS 216-111-4;L-491297-0;Pregnane-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-, (5beta)-;dihydrocortisone acetate;J206.705F;Q27291487;HY-148378;1499-59-8;NSC 22843;A-Dihydrocortisone Acetate 21-Acetate;5beta-Dihydrocortisone acetate 21-acetate;5-.BETA.-PREGNAN-17,21-DIOL-3,11,20-TRIONE 21-ACETATE;(5.BETA.)-17-HYDROXY-3,11,20-TRIOXOPREGNAN-21-YL ACETATE;17.ALPHA.,21-DIHYDROXY-5.BETA.-PREGNANE-3,11,20-TRIONE 21-ACETATE;DTXSID401191381;(2-((5R,8S,9S,10S,13S,14S,17R)-17-HYDROXY-10,13-DIMETHYL-3,11-DIOXO-1,2,4,5,6,7,8,9,12,14,15,16-DODECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)-2-OXOETHYL) ACETATE;V3B5QZ569N;Pregnane-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-, (5I(2))-;G90951;17,21-Dihydroxy-5beta-pregnane-3,11,20-trione 21-Acetate; L 491297-0; NSC 22843;DA-66860;

标识符

InChIKey:
AZCNJEFLSOQGST-LPEMZKRWSA-N
Inchi:
1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16+,17+,20-,21+,22+,23+/m1/s1
SMILES:
O[C@]1(C(COC(C)=O)=O)CC[C@@H]2[C@]1(C)CC([C@@H]1[C@@]3(C)CCC(C[C@H]3CC[C@@H]21)=O)=O

炔诺酮杂质E(1499-59-8)物化性质

实验特性

  • LogP : 2.64050
  • PSA : 97.74000
  • 折射率 : 1.54
  • 沸点 : 556.1°Cat760mmHg
  • 闪点 : 187.9°C
  • 密度 : 1.224

计算特性

  • 精确分子量 : 404.22000
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 4
  • 同位素质量 : 404.22
  • 重原子数量 : 29
  • 复杂度 : 773
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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) : 1.8
  • 拓扑分子极性表面积 : 97.7A^2

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