Chemical identity

Vancomycin EP Impurity D

CAS 101485-50-1 · C59H62Cl2N8O22

01Identity

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

Lazychem IDLC-30558
PubChem CID447876
NameVancomycin EP Impurity D
CAS RN101485-50-1
Molecular formulaC59H62Cl2N8O22
Molecular weight1304.34 g/mol
IUPAC nameDesvancosaminyl Vancomycin B
InChIKeyQCHYVJAUGVHJHX-PZIRYZLHSA-N

02Structure identifiers

2D structurePubChem CID 447876
Two-dimensional chemical structure of Vancomycin EP Impurity D, CAS 101485-50-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 11 rings, includes aromatic atoms, includes aliphatic carbon, has 14 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres14
Unassigned stereocentres0
Ring count11
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC
InChINot listed
Formula from structureC59H62Cl2N8O22
Molecular weight from structure1304.34 g/mol

03Stereochemistry

The published structure contains 14 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres14Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16,384Before 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 Vancomycin EP Impurity D 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 Vancomycin EP Impurity D, 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
C59H61Cl2N9O23
Candidate SMILES
CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O)N(C)N=O

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 101485-50-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 101485-50-1 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

Vancomycin

View API and impurity family

Other names

  • Desvancosaminyl Vancomycin B
  • Desvancosaminyl Vancomycin
  • RefChem:585832
  • (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-(((2R)-4-methyl-2-(methylamino)pentanoyl)amino)-20,23,26,42,44-pentaoxo-48-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo(26.14.2.23,6.214,17.18,12.129,33.010,25.034,39)pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
  • Vancomycin EP Impurity D
  • 101485-50-1
  • pseudovancomycin
  • vancomycin pseudoaglycone
  • devancoaminyl vancomycin
  • Devancosaminyl-vancomycin
  • SCHEMBL29941547
  • CHEBI:47395

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