Chemical identity

Nalbuphine N-oxide

CAS 112242-13-4 · C21H27NO5

01Identity

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

Lazychem IDLC-23041
PubChem CID14099362
NameNalbuphine N-oxide
CAS RN112242-13-4
Molecular formulaC21H27NO5
Molecular weight373.45 g/mol
IUPAC name(4R,4aS,7S,7aR,12bS)-3-(Cyclobutylmethyl)-4a,7,9-trihydroxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 3-oxide
InChIKeyVNAJXCWITSAQND-XDNZDFORSA-N

02Structure identifiers

2D structurePubChem CID 14099362
Two-dimensional chemical structure of Nalbuphine N-oxide, CAS 112242-13-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres1
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1CC(C1)C[N+]2(CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O)[O-]
InChINot listed
Formula from structureC21H27NO5
Molecular weight from structure373.45 g/mol

03Stereochemistry

The published structure contains 5 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 64Before 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.

04India 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 112242-13-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 112242-13-4 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.

05Names and relationships

Associated parent compound

Nalbuphine

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

06Documented 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.

07Sources