16684-06-3 (克林霉素杂质C,7-Epi Clindamycin)

CAS号:
16684-06-3
中文名称:
克林霉素杂质C
英文名称:
7-Epi Clindamycin
分子式:
C18H33ClN2O5S
分子量:
424.983023405075

克林霉素杂质C(16684-06-3)名称与标识符

名称

中文别名:
7-差向盐酸克林霉素;克林霉素杂质C;克林霉素EP杂质C;盐酸克林霉素杂质 C;
英文别名:
D-erythro-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-(9CI);7-Epi Clindamycin Hydrochloride;7-Epi Clindamycin;7-EPI-CLINDAMYCIN;D-erythro-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]am;Methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-alpha-D-galacto-octopyranoside;Clindamycin C;Epiclindamycin;[14C]-Clindamycin;Clindamycin HCl EP Impurity C;ClindaMycin iMpurity C (7-Epi ClindaMycin) hydrochloride;Methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S)-1-methyl-4β-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-α-D-galacto-octopyranoside;Methyl 7-Chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-α-D-galacto-octopyranoside;(2S-trans)-Methyl 7-Chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-D-erythro-α-D-galacto-octopyranoside;D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-;Antibiotic U 21251F;A899388;METHYL 7-CHLORO-6,7,8-TRIDEOXY-6-((((2S,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE;ST54QM406G;7-Epiclindamycin [USP];16684-06-3;Clindamycin hydrochloride impurity C [EP];(2S,4R)-N-((1S,2R)-2-Chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide;Methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propylpyrrolidin-2-yl)carbonyl)amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside;7-EPICLINDAMYCIN [USP IMPURITY];UNII-ST54QM406G;(2S,4R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;D-Erythro-alpha-D-galacto-octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-;CLINDAMYCIN HYDROCHLORIDE IMPURITY C [EP IMPURITY];7-Epiclindamycin;

标识符

InChIKey:
KDLRVYVGXIQJDK-KIDUDLJLSA-N
Inchi:
1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
SMILES:
Cl[C@H](C)[C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC([C@@H]1C[C@@H](CCC)CN1C)=O

克林霉素杂质C(16684-06-3)物化性质

实验特性

  • LogP : 0.71830
  • PSA : 127.56000
  • 溶解度 : 微溶 (4.2 g/L) (25 ºC),
  • 密度 : 1.29±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 424.18000
  • 氢键供体数量 : 4
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 7
  • 同位素质量 : 424.1798710g/mol
  • 重原子数量 : 27
  • 复杂度 : 502
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 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) : 2.2
  • 拓扑分子极性表面积 : 128Ų

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