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Cefuracetime (E-isomer) Sodium Salt

CAT: 0572-TRC-C243940-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C243940-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
97170-20-2
Synonyms
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, [6R-[6α,7β(E)]]- (9CI); Cefuracetime sodium (E-isomer); (E)-Cefuracetime sodium salt; (6R,7R)-7-[[(E)-(Furan-2-yl)(methoxyimino)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid sodium salt; (6R,7R)-3-[(Acetyloxy)methyl]-7-[[(2E)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid sodium salt
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
[Na+].CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)/c3occc3
Molecular Formula
C17 H16 N3 O8 S . Na
Molecular Weight
445.38
InChI
InChI=1S/C17H17N3O8S.Na/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10;/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/b19-11+;/t12-,16-;/m1./s1
Additionnal Information
IUPAC name: sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cefuracetime (E-isomer) Sodium Salt
CAS Number97170-20-2
PubChem CID154804344
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC17H16N3NaO8S
Molecular Weight445.4
Topological Polar Surface Area176
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity802
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OC)/C3=CC=CO3)SC1)C(=O)[O-].[Na+]
InChI
InChI=1S/C17H17N3O8S.Na/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10;/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/b19-11+;/t12-,16-;/m1./s1
InChIKey
IEIKPODTKJIHEO-ZVCHWDRRSA-M
Chemical Structure
2D Structure
2D structure of Cefuracetime (E-isomer) Sodium Salt
CAS: 97170-20-2
CID: 154804344
Formula: C17H16N3NaO8S
MW: 445.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass445.05557993
Monoisotopic Mass445.05557993
Topological Polar Surface Area176 Ų
Heavy Atom Count30
Formal Charge0
Complexity802
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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AR-R00998-01Rosuvastatin Impurity H Sodium Salt - (5R) Isomer
FF180144-01Rosuvastatin EP Impurity K Sodium Salt (2E-isomer)
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