Chemical identity

Ampicillin oligomer 1 (trimer) Sodium salt/ Ampicillin Trimer Trisodium Salt

CAS 94659-48-0 · C48H54N9Na3O12S3

01Identity

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

Lazychem IDLC-06277
PubChem CID169433515
NameAmpicillin oligomer 1 (trimer) Sodium salt/ Ampicillin Trimer Trisodium Salt
CAS RN94659-48-0
Molecular formulaC48H54N9Na3O12S3
Molecular weight1114.16 g/mol
IUPAC name(4S,4'S)-2,2'-{(1R,7R,13R)-1-Amino-14-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylamino]-2,5,8,11,14-pentaoxo-1,7,13-triphenyl-3,6,9,12-tetraazatetradecane-4,10-diyl}bis(5,5-dimethylthiazolidine-4-carboxylic acid) Trisodium salt
InChIKeyMVRYVEHZNLUAGV-KVNZOJBASA-K

02Structure identifiers

2D structurePubChem CID 169433515
Two-dimensional chemical structure of Ampicillin oligomer 1 (trimer) Sodium salt/ Ampicillin Trimer Trisodium Salt, CAS 94659-48-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon, has 11 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres11
Unassigned stereocentres1
Ring count7
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCC1([C@@H](N[C@@H](S1)[C@@H](C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-])NC(=O)[C@@H](C5=CC=CC=C5)NC(=O)C([C@@H]6N[C@H](C(S6)(C)C)C(=O)[O-])NC(=O)[C@@H](C7=CC=CC=C7)N)C(=O)[O-])C.[Na+].[Na+].[Na+]
InChINot listed
Formula from structureC48H54N9Na3O12S3
Molecular weight from structure1114.16 g/mol

03Stereochemistry

The published structure contains 11 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres11Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 4,096Before 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 site2 candidates
Chemical structure of Ampicillin oligomer 1 (trimer) Sodium salt/ Ampicillin Trimer Trisodium Salt 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 Ampicillin oligomer 1 (trimer) Sodium salt/ Ampicillin Trimer Trisodium Salt, 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
C48H53N10Na3O13S3
Candidate SMILES
CC1(C)S[C@@H]([C@H](NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](N)c2ccccc2)[C@@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)N(N=O)[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C48H53N10Na3O13S3
Candidate SMILES
CC1(C)S[C@H](C(NC(=O)[C@H](N)c2ccccc2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)[C@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c2ccccc2)N(N=O)[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]

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 94659-48-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 94659-48-0 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

Ampicillin

View API and impurity family

Other names

  • Ampicillin oligomer 1 (trimer) Sodium salt
  • Ampicillin Trimer Trisodium Salt
  • Ampicillin Trimer Sodium Salt(>80%)
  • 94659-48-0
  • (2R)-2-Phenylglycyl-(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]glycyl-(2R)-2-phenylglycyl-(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]glycyl-(2R)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylglycinamide

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