cefotiam hexetil dihydrochloride (CHEBI:31373)

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CHEBI:31373 - cefotiam hexetil dihydrochloride

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ChEBI ID	CHEBI:31373
ChEBI Name	cefotiam hexetil dihydrochloride
Stars
Definition	The dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam.
Last Modified	7 May 2010
Downloads	Molfile

Formula	C27H37N9O7S3.2HCl
Net Charge	0
Average Mass	768.772
Monoisotopic Mass	767.15116
SMILES	Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(C(=O)OC(C)OC(=O)OC3CCCCC3)N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1
InChI	InChI=1S/C27H37N9O7S3.2ClH/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);2*1H/t15?,20-,23-;;/m1../s1
InChIKey	FFSANQNELHESQJ-LWBICVDYSA-N

Roles Classification

Biological Role:	antibacterial drug A drug used to treat or prevent bacterial infections.
Applications:	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. antibacterial drug A drug used to treat or prevent bacterial infections.

ChEBI Ontology

Outgoing Relation(s)
	cefotiam hexetil dihydrochloride (CHEBI:31373) has functional parent cefotiam (CHEBI:355510)
	cefotiam hexetil dihydrochloride (CHEBI:31373) has part cefotiam hexetil ester (CHEBI:59211)
	cefotiam hexetil dihydrochloride (CHEBI:31373) has role antibacterial drug (CHEBI:36047)
	cefotiam hexetil dihydrochloride (CHEBI:31373) has role prodrug (CHEBI:50266)
	cefotiam hexetil dihydrochloride (CHEBI:31373) is a hydrochloride (CHEBI:36807)

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 dihydrochloride
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 dihydrochloride

Synonyms	Source
cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride	ChEBI
cefotiam hexetil HCl	ChemIDplus
cefotiam hexetil hydrochloride	KEGG DRUG

Manual Xrefs	Databases
D01415	KEGG DRUG

Registry Numbers	Sources
CAS:95789-30-3	ChemIDplus
CAS:95789-30-3	KEGG DRUG