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Cefoxitin-d3 Sodium Salt

CAT: 0572-TRC-C243202-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C243202-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1316289-46-9
Hazard Statement
May cause an allergic skin reaction.
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[Na+].[2H]C([2H])([2H])O[C@]1(N=C([O-])Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N
Molecular Formula
C16 D3 H13 N3 O7 S2 . Na
Molecular Weight
452.452
InChI
InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1/i1D3;
Additionnal Information
IUPAC name: sodium;N-[(6R,7S)-3-(carbamoyloxymethyl)-2-carboxy-8-oxo-7-(trideuteriomethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-thiophen-2-ylethanimidate
Shipping Conditions
Room Temperature

Chemical Information

Cefoxitin-d3 Sodium Salt
CAS Number1316289-46-9
PubChem CID131667433
IUPAC Namesodium N-[(6R,7S)-3-(carbamoyloxymethyl)-2-carboxy-8-oxo-7-(trideuteriomethoxy)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-thiophen-2-ylethanimidate
Molecular FormulaC16H16N3NaO7S2
Molecular Weight452.5
Topological Polar Surface Area208
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity763
SMILES
[2H]C([2H])([2H])O[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)N=C(CC3=CC=CS3)[O-].[Na+]
InChI
InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1/i1D3;
InChIKey
GNWUOVJNSFPWDD-JIGPONIWSA-M
Chemical Structure
2D Structure
2D structure of Cefoxitin-d3 Sodium Salt
CAS: 1316289-46-9
CID: 131667433
Formula: C16H16N3NaO7S2
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass452.05156672
Monoisotopic Mass452.05156672
Topological Polar Surface Area208 Ų
Heavy Atom Count29
Formal Charge0
Complexity763
Isotope Atom Count3
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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