Chemical identity

Vinblastine N-oxide/ Vinblastine Impurity B

CAS 61936-68-3 · C46H58N4O10

01Identity

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

Lazychem IDLC-30822
PubChem CID166177221
NameVinblastine N-oxide/ Vinblastine Impurity B
CAS RN61936-68-3
Molecular formulaC46H58N4O10
Molecular weight826.99 g/mol
IUPAC name(5S,7R,9S)-9-((3aR,3a1R,4R,5S,5aR,10bR)-4-Acetoxy-3a-ethyl-5-hydroxy-8-methoxy-5-(methoxycarbonyl)-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazol-9-yl)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-3,7-methano[1]azacycloundecino[5,4-b]indole 3(2H)-oxide
InChIKeyJJNRGDILJOBAEK-FFFVJEPASA-N

02Structure identifiers

2D structurePubChem CID 166177221
Two-dimensional chemical structure of Vinblastine N-oxide/ Vinblastine Impurity B, CAS 61936-68-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 9 rings, includes aromatic atoms, includes aliphatic carbon, has 10 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres10
Unassigned stereocentres0
Ring count9
Secondary amines0
Tertiary amines2
N-methyl amine sites1
SMILESCC[C@@]1(C[C@H]2C[C@@](C3=C(CC[N@+](C2)(C1)[O-])C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChINot listed
Formula from structureC46H58N4O10
Molecular weight from structure826.99 g/mol

03Stereochemistry

The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres10Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 1,024Before symmetry reduction

Published same-connectivity configurations

2 records

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.

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 Vinblastine N-oxide/ Vinblastine Impurity B 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 Vinblastine N-oxide/ Vinblastine Impurity B, 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
C45H55N5O11
Candidate SMILES
CC[C@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(N=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+]([O-])(C2)C1

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 61936-68-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 61936-68-3 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

Vinblastine

View API and impurity family

Other names

  • Vinblastine N-oxide
  • Vinblastine Impurity B
  • Vinblastine N'b-oxide
  • Vincaleukoblastine, 6?-oxide

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