AG0081CB

118081-34-8 | Ceftibuten dihydrate

AG0081CB

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CAS Number	118081-34-8
Catalog Number	AG0081CB(AGN-PC-0PBFGO)
Chemical Name	Ceftibuten dihydrate
IUPAC Name	(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
InChI	InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1
InChI Key	SSWTVBYDDFPFAF-DKOGRLLHSA-N
MDL Number	MFCD00864918
Molecular Formula	C15H18N4O8S2
Molecular Weight	446.4554
SMILES	O=C1N2C(C(O)=O)=CCS[C@@H]2[C@@H]1NC(/C(C3=CSC(N)=N3)=CCC(O)=O)=O.O.O
UNII	62F4443RWP
Synonyms	CEFTIBUTEN DIHYDRATE, Ceftibuten (dihydrate), 118081-34-8, ceftibuten.2H2O, Isocef, UNII-62F4443RWP, 62F4443RWP, Ceftibuten hydrate, CETB, (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate, Seftem, (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2), 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2), Seftem (TN), Cedax (TN), AC1NQZPM, Ceftibuten hydrate (JP17), SCHEMBL159144, CHEBI:34618, HY-B0698A, C15H14N4O6S2.2H2O, MFCD08141796, AKOS025149353, AN-6406, CS-4518, BC201376, O441, D02121, 081C348, A803878, I06-1263, (6R,7R)-7-[[(Z)-2-(2-amino-4-thiazolyl)-4-carboxy-1-oxobut-2-enyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate, (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-4-carboxy-but-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate, (6R,7R)-7-[[(Z)-2-(2-azanyl-1,3-thiazol-4-yl)-5-oxidanyl-5-oxidanylidene-pent-2-enoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate, ceftibuten, Cedax, CID5282241, CS-O-01211,

Complexity	755
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Exact Mass	446.057g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	446.449g/mol
Monoisotopic Mass	446.057g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	219A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number