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Cephalothin

CAT: 0127-BUP13813-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13813-02Size:500 mg
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CAS Number
153-61-7
Synonyms
Cephalotin acid
Purity
=98%
Smiles
C(O)(=O)C=1N2[C@@]([C@H](NC(CC3=CC=CS3)=O)C2=O)(SCC1COC(C)=O)[H]

Chemical Information

Cephalothin

Cefalotin is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a cephalosporin, a member of thiophenes, a carboxylic acid, an azabicycloalkene, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefalotin(1-).

CAS Number153-61-7
PubChem CID6024
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC16H16N2O6S2
Molecular Weight396.4
XLogP-0.4
Topological Polar Surface Area167
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity680
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
InChI
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKey
XIURVHNZVLADCM-IUODEOHRSA-N
Chemical Structure
2D Structure
2D structure of Cephalothin
CAS: 153-61-7
CID: 6024
Formula: C16H16N2O6S2
MW: 396.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.4
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass396.04497858
Monoisotopic Mass396.04497858
Topological Polar Surface Area167 Ų
Heavy Atom Count26
Formal Charge0
Complexity680
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
005951Cephalothin
C39SD1061Cephalothin/Cefalotin
HY-B1275-01Cephalothin (sodium)
T1122-01Cephalothin sodium
A16437-250Cephalothin 250mg
RM-C160817-01Cephalothin Impurity17

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