1880-61-1 (地塞米松-17-酮,17-Oxo Dexamethasone)

CAS号:
1880-61-1
中文名称:
地塞米松-17-酮
英文名称:
17-Oxo Dexamethasone
分子式:
C20H25FO3
分子量:
332.409109830856

地塞米松-17-酮(1880-61-1)名称与标识符

名称

中文别名:
17-氧代地塞米松;地塞米松-17-酮;地塞米松-17-酮溶液, 100PPM;
英文别名:
Androsta-1,4-diene-3,17-dione,9-fluoro-11-hydroxy-16-methyl-, (11b,16a)-;17-Oxo Dexamethasone;9alpha-Fluoro-11beta-hydroxy-16alpha-methyl-1,4-androstadiene-3,17-dio ne;9-Fluoro-11b-hydroxy-16a-methyl Androsta-1,4-diene-3,17-dione;9-Fluoro-11-hydroxy-16a-methyl Androsta-1,4-diene-3,17-dione;NSC 50909;DexaMethasone-17-ketone;17-Oxo Dexamethasone Solution, 100ppm;9-Fluoro-11β-hydroxy-16α-Methyl Androsta-1,4-diene-3,17-dione;9-Fluoro-11-hydroxy-16-methyl-(11,16a ) Androsta-1,4-diene-3,17-dione;9-Fluoro-11-hydroxy-16-methyl-(11b,16a ) Androsta-1,4-diene-3,17-dione;9-Fluoro-11-hydroxy-16-Methyl-(11β,16α ) Androsta-1,4-diene-3,17-dione;Q27148790;Androsta-1,4-diene-3,17-dione, 9-fluoro-11-hydroxy-16-methyl-, (11beta,16alpha)-;CHEBI:79665;ANDROSTA-1,4-DIENE-3,17-DIONE, 9-FLUORO-11.BETA.-HYDROXY-16.ALPHA.-METHYL-;NSC 50909; (11beta,16alpha)-9-Fluoro-11-hydroxy-16-methylandrosta-1,4-diene-3,17-dione; Androsta-1,4-diene-3,17-dione, 9-fluoro-11beta-hydroxy-16alpha-methyl- (7CI,8CI); 9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione; 9alpha-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione;(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;9.alpha.-Fluoro-11.beta.-hydroxy-16.alpha.-methyl-1,4-androstadiene-3,17-dione;SCHEMBL10881970;9-FLUORO-11-HYDROXY-16-METHYLANDROSTA-1,4-DIENE-3,17-DIONE, (11.BETA.,16.ALPHA.)-;1880-61-1;9.ALPHA.-FLUORO-11.BETA.-HYDROXY-16.ALPHA.-METHYLANDROSTA-1,4-DIENE-3,17-DIONE;9-FLUORO-11.BETA.-HYDROXY-16.ALPHA.-METHYLANDROSTA-1,4-DIENE-3,17-DIONE;9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione;Dexamethasone-17-ketone (9?-Fluoro-11?-hydroxy-16?-methylandrosta-1,4-diene-3,17-dione);NSC50909;Androsta-1,4-diene-3,17-dione, 9-fluoro-11-hydroxy-16-methyl-, (11.beta.,16.alpha.)-;NSC-50909;9alpha-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione;Dexamethasone-17-ketone (9alpha-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione);UNII-PMQ09660QC;PMQ09660QC;1ST10634;9-Fluoro-11-hydroxy-16-methylandrosta-1,4-diene-3,17-dione #;9-Fluoro-11-hydroxy-16-methylandrosta-1,4-diene-3,17-dione;NSC 52437;9-FLUORO-11-HYDROXY-16-METHYLANDROSTA-1,4-DIENE-3,17-DIONE, (11BETA,16ALPHA)-;17-Oxodexamethasone;ANDROSTA-1,4-DIENE-3,17-DIONE, 9-FLUORO-11BETA-HYDROXY-16ALPHA-METHYL-;

标识符

MDL:
MFCD09841132
InChIKey:
IZLVPOBNINIXJM-FETOPEPRSA-N
Inchi:
1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+/m1/s1
SMILES:
F[C@@]12[C@]3(C=CC(C=C3CC[C@H]1[C@@H]1C[C@@H](C)C([C@@]1(C)C[C@@H]2O)=O)=O)C

地塞米松-17-酮(1880-61-1)物化性质

实验特性

  • LogP : 3.17230
  • PSA : 54.37000
  • 折射率 : 1.567
  • 沸点 : 478.8±45.0 °C at 760 mmHg
  • 熔点 : 242-244°C
  • 蒸气压 : 0.0±2.7 mmHg at 25°C
  • 闪点 : 243.4±28.7 °C
  • 密度 : 1.2±0.1 g/cm3

计算特性

  • 精确分子量 : 332.17900
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 0
  • 同位素质量 : 332.179
  • 重原子数量 : 24
  • 复杂度 : 695
  • 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) : 2.4
  • 拓扑分子极性表面积 : 54.4A^2

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