5534-08-7 (倍氯米松双丙酸酯杂质B,Beclomethasone 21-Acetate 17-Propionate)

CAS号:
5534-08-7
中文名称:
倍氯米松双丙酸酯杂质B
英文名称:
Beclomethasone 21-Acetate 17-Propionate
分子式:
C27H35ClO7
分子量:
507.015608072281

倍氯米松双丙酸酯杂质B(5534-08-7)名称与标识符

名称

中文别名:
丙酸倍氯米松杂质B;
英文别名:
Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9-chloro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11b,16b)- (9CI);Beclomethasone 21-Acetate 17-Propionate;Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-chloro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11beta,16beta)-;Beclomethasone dipropionate impurity B;BECLOMETHASONE DIPROPIONATE IMPURITY B [EP IMPURITY];Pregna-1,4-diene-3,20-dione, 9-chloro-11beta,17,21-trihydroxy-16beta-methyl-, 21-acetate 17-propionate;079D7HW2CR;Q27236285;UNII-079D7HW2CR;PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-9-CHLORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-, (11.BETA.,16.BETA.)-;[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate;Beclometasone Dipropionate Imp. B (EP); 21-(Acetyloxy)-9-chloro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl Propanoate; Beclometasone 21-Acetate 17-Propionate; Beclometasone Dipropionate Impurity B;21-(ACETYLOXY)-9-CHLORO-11.BETA.-HYDROXY-16.BETA.-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-17-YL PROPANOATE;5534-08-7;21-(Acetyloxy)-9-chloro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl Propanoate (Beclometasone 21-Acetate 17-Propionate);PREGNA-1,4-DIENE-3,20-DIONE, 9-CHLORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYL-, 21-ACETATE 17-PROPIONATE;SCHEMBL13524223;Beclometasone Dipropionate Imp. B (EP);9-Chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-Acetate 17-Propionate;

标识符

InChIKey:
DUDHWBQNKRZOEW-JLWJLQCMSA-N
Inchi:
1S/C27H35ClO7/c1-6-23(33)35-27(22(32)14-34-16(3)29)15(2)11-20-19-8-7-17-12-18(30)9-10-24(17,4)26(19,28)21(31)13-25(20,27)5/h9-10,12,15,19-21,31H,6-8,11,13-14H2,1-5H3/t15-,19-,20-,21-,24-,25-,26-,27-/m0/s1
SMILES:
Cl[C@@]12[C@]3(C=CC(C=C3CC[C@H]1[C@@H]1C[C@H](C)[C@](C(COC(C)=O)=O)([C@@]1(C)C[C@@H]2O)OC(CC)=O)=O)C

倍氯米松双丙酸酯杂质B(5534-08-7)物化性质

实验特性

  • LogP : 3.69670
  • PSA : 106.97000
  • 沸点 : NA
  • 熔点 : 213-215oC
  • 闪点 : 206.5°C
  • 溶解度 : Chlorofrom (Slightly), Dioxane (Slightly), Methanol (Slightly)

计算特性

  • 精确分子量 : 506.20700
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 7
  • 同位素质量 : 379.155036
  • 重原子数量 : 26
  • 复杂度 : 394
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 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 : 2
  • 疏水参数计算参考值(XlogP) : 2.6
  • 拓扑分子极性表面积 : 49

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倍氯米松双丙酸酯杂质B(5534-08-7)参考资料

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