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CHEBI:59211 - cefotiam hexetil ester

ChEBI IDCHEBI:59211
ChEBI Namecefotiam hexetil ester
Stars
DefinitionThe 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H37N9O7S3
Net Charge0
Average Mass695.850
Monoisotopic Mass695.19781
SMILES[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(C(=O)OC(C)OC(=O)OC3CCCCC3)N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1
InChIInChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1
InChIKeyVVFDMWZLBPUKTD-ZKRNHDOASA-N
Roles Classification
Application:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
ChEBI Ontology
Outgoing Relation(s)
cefotiam hexetil ester (CHEBI:59211) has functional parent cefotiam (CHEBI:355510)
cefotiam hexetil ester (CHEBI:59211) has role prodrug (CHEBI:50266)
cefotiam hexetil ester (CHEBI:59211) is a carboxylic ester (CHEBI:33308)
Incoming Relation(s)
cefotiam hexetil dihydrochloride (CHEBI:31373) has part cefotiam hexetil ester (CHEBI:59211)
IUPAC Names 
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7β-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate
Synonyms  Source
cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl esterChEBI
cefotiam hexetilChemIDplus
Manual XrefsDatabases
549DrugCentral
Registry NumbersSources
CAS:95761-91-4ChemIDplus