Rocuronium Allyl Derivative Impurity

01Identitet

Lazychem ID	LC-32424
CAS RN	Ikke angivet
PubChem CID	169445884
Molecular formula	C35H57BrN2O4
Molecular weight	649.74 g/mol
IUPAC name	1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-(allyloxy)-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidin-1-ium bromide
InChIKey	HVEYPOULHRVLJJ-MHLFSCIFSA-M

02Struktur og stereokemi

Two-dimensional chemical structure of Rocuronium Allyl Derivative Impurity — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aliphatic carbon, has 10 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	10
Ring count	6
Secondary amines	0
Tertiary amines	1

SMILES	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OCC=C)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
InChI	Ikke angivet

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.

CAS not listed

HVEYPOULHRVLJJ-MHLFSCIFSA-M

Current configuration

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.

04Status i Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Navne og relationer

API og moderlægemiddel

Rocuronium Bromide

Urenheder og beslægtede forbindelser

Navne og relationer

3-O-Allyl Rocuronium Bromide

06Kilder

S01
PubChem CID 169445884
Structure and machine-readable chemical identifiers.