Chemical identity

Cefditoren Pivoxil Dimer

CAS 878002-85-8 · C51H56N12O14S6

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-09812
PubChem CID155929077
NameCefditoren Pivoxil Dimer
CAS RN878002-85-8
Molecular formulaC51H56N12O14S6
Molecular weight1253.44 g/mol
IUPAC namebis((pivaloyloxy)methyl) 7,7'-(((2Z,2'Z)-2,2'-((methylenebis(azanediyl)) bis(thiazole-2,4-diyl))bis(2-(methoxyimino)acetyl))bis(azanediyl)) (6R,6'R,7R,7'R)-bis(3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
InChIKeyDKCOGMPVRYSXGS-GRERCYAISA-N

02Structure identifiers

2D structurePubChem CID 155929077
Two-dimensional chemical structure of Cefditoren Pivoxil Dimer, CAS 878002-85-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres4
Unassigned stereocentres0
Ring count8
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCC1=C(SC=N1)/C=C\C2=C(N3C(=O)[C@H]([C@H]3SC2)NC(=O)/C(=N\OC)/C4=CSC(=N4)NCNC5=NC(=CS5)/C(=N/OC)/C(=O)N[C@@H]6C(=O)N7[C@@H]6SCC(=C7C(=O)OCOC(=O)C(C)(C)C)/C=C\C8=C(N=CS8)C)C(=O)OCOC(=O)C(C)(C)C
InChINot listed
Formula from structureC51H56N12O14S6
Molecular weight from structure1253.44 g/mol

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Cefditoren Pivoxil Dimer with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Cefditoren Pivoxil Dimer, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C51H55N13O15S6
Candidate SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(NCN(N=O)c2nc(/C(=N/OC)C(=O)N[C@@H]3C(=O)N4C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c5scnc5C)CS[C@H]34)cs2)n1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 878002-85-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 878002-85-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Cefditoren

View API and impurity family

Other names

  • Cefditoren dimer
  • 878002-85-8
  • UPP5G59E4P
  • UNII-UPP5G59E4P
  • Cefditoren Pivoxil Dimer
  • Cefditoren Pivoxil Dimer(P15)
  • bis((pivaloyloxy)methyl) 7,7'-(((2Z,2'Z)-2,2'-((methylenebis(azanediyl))bis(thiazole-2,4-diyl))bis(2-(methoxyimino)acetyl))bis(azanediyl))(6R,6'R,7R,7'R)-bis(3-((Z)-2-(4-methylthiazol-5-yl)vinyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources