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Loracarbef monohydrate

CAT: 0926-WEA96122-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-WEA96122-02Size:2 mg
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CAS Number
121961-22-6
Smiles
C1CC (=C (N2C1C (C2=O) NC (=O) C (C3=CC=CC=C3) N) C (=O) O) Cl.O
Molecular Formula
C16H18ClN3O5
Molecular Weight
367.78 g/mol
Controlled
No

Chemical Information

Loracarbef monohydrate
CAS Number121961-22-6
PubChem CID5284584
IUPAC Name(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
Molecular FormulaC16H18ClN3O5
Molecular Weight367.78
Topological Polar Surface Area114
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity600
SMILES
C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O
InChI
InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10-,11-,12+;/m1./s1
InChIKey
GPYKKBAAPVOCIW-HSASPSRMSA-N
Chemical Structure
2D Structure
2D structure of Loracarbef monohydrate
CAS: 121961-22-6
CID: 5284584
Formula: C16H18ClN3O5
MW: 367.78
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.78
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass367.0934984
Monoisotopic Mass367.0934984
Topological Polar Surface Area114 Ų
Heavy Atom Count25
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-L469553-1MGLoracarbef Monohydrate
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TYD-04539-01Loracarbef-CoA
HY-B1682ALoracarbef (hydrate)
HY-B1682ARLoracarbef (hydrate) (Standard)
51R-U370225Loracarbef L-isomer (USP grade powder)
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3121985D-Glucose monohydrate (Dextrose monohydrate)
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