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Deacetoxycephalothin

CAT: 0013-GTR19223640-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223640-02Size:500 mg
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Description
Deacetoxycephalothin is a semisynthetic cephalosporin antibiotic used in biochemical research. It serves as a key intermediate in studying antibiotic synthesis and structure-activity relationships, with applications in both in vitro enzymatic assays and microbiological research.
CAS Number
34691-02-6
Smiles
C (O) (=O) C=1N2[C@@] ([C@H] (NC (CC3=CC=CS3) =O) C2=O) (SCC1C) [H]
Molecular Formula
C14H14N2O4S2
Molecular Weight
338.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Deacetoxycephalothin
CAS Number34691-02-6
PubChem CID94457
IUPAC Name(6R,7R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H14N2O4S2
Molecular Weight338.4
XLogP0.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity563
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
InChI
InChI=1S/C14H14N2O4S2/c1-7-6-22-13-10(12(18)16(13)11(7)14(19)20)15-9(17)5-8-3-2-4-21-8/h2-4,10,13H,5-6H2,1H3,(H,15,17)(H,19,20)/t10-,13-/m1/s1
InChIKey
KCCXIEAFHKKZLW-ZWNOBZJWSA-N
Chemical Structure
2D Structure
2D structure of Deacetoxycephalothin
CAS: 34691-02-6
CID: 94457
Formula: C14H14N2O4S2
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass338.03949928
Monoisotopic Mass338.03949928
Topological Polar Surface Area140 Ų
Heavy Atom Count22
Formal Charge0
Complexity563
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

Alternative Products

CatalogName
T31239-01Deacetoxycephalothin

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