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Ceftolozane Impurity 3

CAT: 1596-AR-C06830-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06830-01Size:10 Units
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CAS Number
47288-83-5
Synonyms
4-Methoxybenzyl (6R,7R) -7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C16H18N2O4S
Molecular Weight
334.39
API Name
Ceftolozane

Chemical Information

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number47288-83-5
PubChem CID175666248
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC16H18N2O4S
Molecular Weight334.4
XLogP0.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity528
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)OC
InChI
InChI=1S/C16H18N2O4S/c1-9-8-23-15-12(17)14(19)18(15)13(9)16(20)22-7-10-3-5-11(21-2)6-4-10/h3-6,12,15H,7-8,17H2,1-2H3/t12-,15-/m1/s1
InChIKey
FWMULLONXKFDBL-IUODEOHRSA-N
Chemical Structure
2D Structure
2D structure of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS: 47288-83-5
CID: 175666248
Formula: C16H18N2O4S
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass334.09872823
Monoisotopic Mass334.09872823
Topological Polar Surface Area107 Ų
Heavy Atom Count23
Formal Charge0
Complexity528
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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