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Cephapirin lactone

CAT: 0013-GTR19262898-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19262898-02Size:50 mg
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Description
Cephapirinlactone is a metabolite of the antibiotic Cephapirin.
CAS Number
60517-75-1
Field of Research
Metabolism Research
Smiles
O=C1N2[C@@] ([C@@H]1NC (CSC=3C=CN=CC3) =O) (SCC4=C2C (=O) OC4) [H]
Molecular Formula
C15H13N3O4S2
Molecular Weight
363.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cephapirin lactone

structure given in first source

CAS Number60517-75-1
PubChem CID162917
IUPAC NameN-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-pyridin-4-ylsulfanylacetamide
Molecular FormulaC15H13N3O4S2
Molecular Weight363.4
XLogP0
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity618
SMILES
C1C2=C(C(=O)O1)N3[C@@H]([C@@H](C3=O)NC(=O)CSC4=CC=NC=C4)SC2
InChI
InChI=1S/C15H13N3O4S2/c19-10(7-23-9-1-3-16-4-2-9)17-11-13(20)18-12-8(5-22-15(12)21)6-24-14(11)18/h1-4,11,14H,5-7H2,(H,17,19)/t11-,14-/m1/s1
InChIKey
LINJTNNYPFWNIF-BXUZGUMPSA-N
Chemical Structure
2D Structure
2D structure of Cephapirin lactone
CAS: 60517-75-1
CID: 162917
Formula: C15H13N3O4S2
MW: 363.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.4
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass363.03474825
Monoisotopic Mass363.03474825
Topological Polar Surface Area139 Ų
Heavy Atom Count24
Formal Charge0
Complexity618
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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