Descarbamoyloxy Cefoxitin

CAT: 1596-AR-C06711-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C06711-01Size:10 Units

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CAS Number

40514-94-1

Synonyms

(6R,7S) -7-Methoxy-3-methyl-8-oxo-7- (2- (thiophen-2-yl) acetamido) -5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula

C15H16N2O5S2

Molecular Weight

368.42

API Name

Cefoxitin

Chemical Information

(6R,7S)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Number	40514-94-1
PubChem CID	68133699
IUPAC Name	(6R,7S)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula	C15H16N2O5S2
Molecular Weight	368.4
XLogP	1.2
Topological Polar Surface Area	149
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	623

SMILES

CC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CC3=CC=CS3)OC)SC1)C(=O)O

InChI

InChI=1S/C15H16N2O5S2/c1-8-7-24-14-15(22-2,13(21)17(14)11(8)12(19)20)16-10(18)6-9-4-3-5-23-9/h3-5,14H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t14-,15+/m1/s1

InChIKey

MBKQNANQQKFBRJ-CABCVRRESA-N

Chemical Structure

2D Structure

CAS: 40514-94-1

CID: 68133699

Formula: C15H16N2O5S2

MW: 368.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	368.4
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	368.05006396
Monoisotopic Mass	368.05006396
Topological Polar Surface Area	149 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-C05306-01	Cefoxitin
AR-C01975-01	Cefoxitin EP Impurity D (Cefoxitin Lactone)
AR-C05419-01	Cefoxitin EP Impurity H (Desmethoxy Cefoxitin)
AR-C06703-01	Methoxy Cefoxitin
AR-C06704-01	Cefoxitin Sulfone
AR-C01971-01	Cefoxitin EP Impurity G (Cefoxitin Dimer)
AR-C01970-01	Cefoxitin EP Impurity F ((S) -Methoxy Cefoxitin)
AR-C01969-01	Cefoxitin EP Impurity E ((R) -Methoxy Cefoxitin)
AR-C01968-01	Cefoxitin Sodium Salt
AR-C01976-01	Cefoxitin-13C-d3