Chemical identity

2,2-Bis Nalbuphine

CAS 214542-42-4 · C42H52N2O8

01Identity

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

Lazychem IDLC-02120
PubChem CID100919400
Name2,2-Bis Nalbuphine
CAS RN214542-42-4
Molecular formulaC42H52N2O8
Molecular weight712.9 g/mol
IUPAC name(4R,4'R,5S,5'S,8S,8'S,9R,9'R,17S,17'S)-3,3'-Bis(cyclobutylmethyl)-1,1',2,2',3,3',4,4',5,5',6,6',7,7',8,8',9,9',18,18'-icosahydro-[13,13'-bi(4,12-methanobenzofuro[3,2-e]isoquinoline)]-5,5',8,8',12,12'-hexaol
InChIKeyDBCWTMIWDSKFLL-LEBWPUBNSA-N

02Structure identifiers

2D structurePubChem CID 100919400
Two-dimensional chemical structure of 2,2-Bis Nalbuphine, CAS 214542-42-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 12 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 count12
Secondary amines0
Tertiary amines2
N-methyl amine sites0
SMILESC1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=CC(=C(C(=C46)O5)O)C7=C(C8=C9C(=C7)C[C@@H]1[C@]2([C@]9(CCN1CC1CCC1)[C@@H](O8)[C@H](CC2)O)O)O)O)O
InChINot listed
Formula from structureC42H52N2O8
Molecular weight from structure712.9 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

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 214542-42-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 214542-42-4 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

  • [2, 2'-Bimorphinan]-3, 3', 6, 6', 14, 14'-hexol, 17, 17'-bis(cyclobutylmethyl)-4, 5:4', 5'-diepoxy-, (5a, 5'a, 6a, 6'a)-(9CI)

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