72-23-1 (11-脱氢皮质酮,11-Dehydrocorticosterone)

CAS号:
72-23-1
中文名称:
11-脱氢皮质酮
英文名称:
11-Dehydrocorticosterone
分子式:
C21H28O4
分子量:
344.444626808167

11-脱氢皮质酮(72-23-1)名称与标识符

名称

中文别名:
11-去氢皮质甾酮;11-去氫皮質甾酮;11-脱氢皮质酮;
英文别名:
Pregn-4-ene-3,11,20-trione,21-hydroxy-;11-Dehydrocorticosterone;17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;4-PREGNEN-21-OL-3,11,20-TRIONE;11-Dehydrocorticosteron;17-Deoxycortisone;21-hydroxy-4-pregnene-3,11,20-trione;21-hydroxypregn-4-ene-3,11,20-trione;4-pregnene-21-ol-3,11,20-trione;Corticosterone, 11-dehydro-;Corticosterone, dehydro-;Cortisone, 17-deoxy-;Dehydrocorticosterone;Dehydrocortocicosterone;Kendall's compound A;17-(1-keto-2-hydroxyethyl)-Delta(4)androsten-3,11-dione;NSC 9702;PD133479;SCHEMBL141610;MS-25291;17-(1-KETO-2-HYDROXYETHYL)-.DELTA.4-ANDROSTEN-3,11-DIONE;FO4V44A3G3;11-DEHYDROCORTICOSTERONE [MI];DEHYDROCORTICOSTERON [WHO-DD];.DELTA.4-PREGNEN-21-OL-3,11,20-TRIONE;UNII-FO4V44A3G3;Pregn-4-ene-3,11,20-trione, 21-hydroxy-;11-DHC;Delta(4)-pregnen-21-ol-3,11,20-trione;4qf7;72-23-1;Q27105083;HY-113447;EINECS 200-776-2;FUFLCEKSBBHCMO-KJQYFISQSA-N;11-Oxo-11-deoxycorticosterone;NS00041133;CHEBI:78600;21-Hydroxypregn-4-ene-3,11-20-trione;CHEMBL3244489;NSC-9702;DEHYDROCORTICOSTERON;4-pregnen-21-ol- 3,11,20-trione;11-Dehydrocorticosterone-13C3;(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione;11-Oxocorticosterone;17-(1-KETO-2-HYDROXYETHYL)-DELTA4-ANDROSTEN-3,11-DIONE;D4-Pregnen-21-ol-3,11,20-trione;DTXCID201333626;4pregnen-21-ol-3,11,20-trione;D4-Pregnene-21-ol-3,11,20-trione;DTXSID40861617;DELTA4-PREGNEN-21-OL-3,11,20-TRIONE;11-dehydro-Corticosterone;17-(1-keto-2-Hydroxyethyl)-D4-androsten-3,11-dione;

标识符

InChIKey:
FUFLCEKSBBHCMO-KJQYFISQSA-N
Inchi:
1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
SMILES:
O=C1C[C@]2(C)[C@@H](C(CO)=O)CC[C@H]2[C@@H]2CCC3=CC(CC[C@]3(C)[C@H]21)=O

11-脱氢皮质酮(72-23-1)物化性质

实验特性

  • LogP : 2.87490
  • PSA : 71.44
  • 折射率 : 1.4430 (estimate)
  • 沸点 : 399.53°C (rough estimate)
  • 熔点 : 183.5°C
  • 闪点 : 288.4°C
  • 密度 : 1.0556 (rough estimate)

计算特性

  • 精确分子量 : 344.19884
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 344.199
  • 重原子数量 : 25
  • 复杂度 : 677
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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 : 71.4A^2

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