98523-85-4 (醋酸泼尼松龙EP杂质C,1,4-PREGNADIEN-11-BETA, 17,21-TRIOL-3,20-DIONE 11,21-DIACETATE)

醋酸泼尼松龙EP杂质C(98523-85-4)名称与标识符

名称

中文别名:
5-溴异苯二醛;二醋酸泼尼松龙;双乙酸钠泼尼松龙;醋酸泼尼松龙EP杂质C;醋酸泼尼松龙杂质C (EP);泼尼松龙杂质25;泼尼松龙醋酸EP杂质C;2-((8S,9S,10R,11S,13S,14S,17R)-11-乙酰氧基-17-羟基-10,13-二甲基-3-氧代-6,7,8,9,10,11,12,13,14,15,16,17-十二氢-3H-环戊基[A]菲-17-基)-2-氧代乙酸乙酯 (醋酸泼尼松龙杂质);醋酸泼尼松龙EP杂质C(二醋酸泼尼松龙);
英文别名:
Prednisolone 11,21-Diacetate;1,4-PREGNADIEN-11-BETA, 17,21-TRIOL-3,20-DIONE 11,21-DIACETATE;Prednisolone 11,21-D;CID 131698789;Prednisolone 11,21-Diacetate Impurity;PREDNISOLONE 11,21 DIACETATE;17-Hydroxy-11β,21-bis(acetyloxy)pregna-1,4-diene-3,20-dione;17-Hydroxy-11β,21-diacetoxypregna-1,4-diene-3,20-dione;Prednisolone Acetate EP Impurity C;Pregna-1,4-diene-3,20-dione, 11,21-bis(acetyloxy)-17-hydroxy-, (11β)-;Prednisolone Acetate EP Impurity C (Prednisolone Diacetate);17-Hydroxy-3,20-dioxopregna-1,4-diene-11?,21-diyl Diacetate (Prednisolone 11,21-Diacetate);PREGNA-1,4-DIENE-3,20-DIONE, 11,21-BIS(ACETYLOXY)-17-HYDROXY-, (11.BETA.)-;[2-[(8S,9S,10R,11S,13S,14S,17R)-11-acetyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;AKOS032430824;UNII-W35D6WJF3K;17-Hydroxy-3,20-dioxopregna-1,4-diene-11beta,21-diyl diacetate;Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-, 11,21-diacetate;PREDNISOLONE ACETATE IMPURITY C [EP IMPURITY];17-HYDROXY-3,20-DIOXOPREGNA-1,4-DIENE-11.BETA.,21-DIYL DIACETATE;98523-85-4;11b,21-Bis(acetyloxy)-17-hydroxy-pregna-1,4-diene-3,20-dione;W35D6WJF3K;PREGNA-1,4-DIENE-3,20-DIONE, 11.BETA.,17,21-TRIHYDROXY-, 11,21-DIACETATE;Prednisolone acetate impurity C [EP];17-Hydroxy-3,20-dioxopregna-1,4-diene-11beta,21-diyl Diacetate (Prednisolone 11,21-Diacetate);Pregna-1,4-diene-3,20-dione, 11,21-bis(acetyloxy)-17-hydroxy-, (11beta)-;Prednisolone Acetate Imp. C (EP); (11beta)-11,21-bis(Acetyloxy)-17-hydroxypregna-1,4-diene-3,20-dione; Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-, 11,21-diacetate (7CI); (11beta)-11,21-Bis(acetyloxy)-17-hydroxypregna-1,4-diene-3,20-dione; Prednisolone Acetate Impurity C;

标识符

InChIKey:
NTDDKQGHIJOKSN-LCPXTQEASA-N
Inchi:
1S/C25H32O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(28)7-9-23(16,3)22(18)20(32-15(2)27)12-24(19,25)4/h7,9,11,18-20,22,30H,5-6,8,10,12-13H2,1-4H3/t18-,19-,20?,22+,23-,24-,25-/m0/s1
SMILES:
O[C@]1(C(COC(C)=O)=O)CC[C@H]2[C@@H]3CCC4=CC(C=C[C@]4(C)[C@H]3C(C[C@@]21C)OC(C)=O)=O

醋酸泼尼松龙EP杂质C(98523-85-4)物化性质

实验特性

  • 沸点 : 582.0±50.0 °C(Predicted)
  • 熔点 : 227-229 °C
  • 溶解度 : Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
  • 酸度系数(pKa) : 12.32±0.70(Predicted)
  • 密度 : 1.26±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 444.21480336g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 444.21480336g/mol
  • 重原子数量 : 32
  • 复杂度 : 933
  • 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) : 3
  • 拓扑分子极性表面积 : 107

醋酸泼尼松龙EP杂质C(98523-85-4)安全信息