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Ceftibuten (hydrate)

CAT: 0804-HY-167543Size: 1 EachDry Ice: NoHazardous: No
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Description
Ceftibuten (hydrate) (Sch 39720 (hydrate) ) is a biochemical reagent.
CAS Number
118081-37-1
Product Name Alternative
Sch 39720 (hydrate)
UNSPSC
12352200
Target
Biochemical Assay Reagents
Type
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
O=C1N2[C@@](SCC=C2C(O)=O)([H])[C@@H]1NC(/C(C3=CSC(N)=N3)=C\CC(O)=O)=O.O.[x]
Molecular Formula
C15H14N4O6S2.xH2O
References & Citations
[1]Bergmeyer, et al. "Biochemical reagents." Methods of Enzymatic Analysis. Academic Press, 1965. 967-1037.
Shipping Conditions
Room temperature
Scientific Category
Biochemical Assay Reagents
Clinical Information
Phase 3

Chemical Information

(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2)
CAS Number118081-37-1
PubChem CID71766533
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;hydrate
Molecular FormulaC15H16N4O7S2
Molecular Weight428.4
Topological Polar Surface Area217
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity755
SMILES
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O
InChI
InChI=1S/C15H14N4O6S2.H2O/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);1H2/b6-1-;/t10-,13-;/m1./s1
InChIKey
JMLVKZRNRBPPDZ-TXOBIQCCSA-N
Chemical Structure
2D Structure
2D structure of (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2)
CAS: 118081-37-1
CID: 71766533
Formula: C15H16N4O7S2
MW: 428.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass428.04604121
Monoisotopic Mass428.04604121
Topological Polar Surface Area217 Ų
Heavy Atom Count28
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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