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Methoxy Cefoxitin

CAT: 1596-AR-C06703-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06703-06Size:250 Units
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CAS Number
35565-06-1
Synonyms
(6R,7S) -3- (Acetoxymethyl) -7-methoxy-8-oxo-7- (2- (thiophen-2-yl) acetamido) -5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7α-Methoxycephalothin; 7α-Methoxycephalothin
Molecular Formula
C17H18N2O7S2
Molecular Weight
426.46
API Name
Cefoxitin

Chemical Information

(6R-cis)-3-(acetoxymethyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS Number35565-06-1
PubChem CID56842799
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC17H18N2O7S2
Molecular Weight426.5
XLogP0.6
Topological Polar Surface Area176
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity741
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@](C2=O)(NC(=O)CC3=CC=CS3)OC)SC1)C(=O)O
InChI
InChI=1S/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)/t16-,17-/m1/s1
InChIKey
QLTVFUALEDMAKL-IAGOWNOFSA-N
Chemical Structure
2D Structure
2D structure of (6R-cis)-3-(acetoxymethyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS: 35565-06-1
CID: 56842799
Formula: C17H18N2O7S2
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass426.05554326
Monoisotopic Mass426.05554326
Topological Polar Surface Area176 Ų
Heavy Atom Count28
Formal Charge0
Complexity741
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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