rocuronium bromide (CHEBI:8885)

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CHEBI:8885 - rocuronium bromide

ChEBI ID	CHEBI:8885
ChEBI Name	rocuronium bromide
Stars
Definition	The organic bromide salt of a 5α androstane compound having 3α-hydroxy-, 17β-acetoxy-, 2β-morpholino- and 16β-N-allyllyrrolidinium substituents.
Last Modified	10 December 2013
Downloads	Molfile

Formula	Br.C32H53N2O4
Net Charge	0
Average Mass	609.690
Monoisotopic Mass	608.31887
SMILES	[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(CC=C)CCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCOCC1)[C@@H](O)C2
InChI	InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChIKey	OYTJKRAYGYRUJK-FMCCZJBLSA-M

Wikipedia

Roles Classification

Applications:

neuromuscular agent A drug used for its actions on skeletal muscle.

muscle relaxant A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis.

ChEBI Ontology

Outgoing Relation(s)
	rocuronium bromide (CHEBI:8885) has parent hydride 5α-androstane (CHEBI:28859)
	rocuronium bromide (CHEBI:8885) has part rocuronium (CHEBI:8884)
	rocuronium bromide (CHEBI:8885) has role muscle relaxant (CHEBI:51371)
	rocuronium bromide (CHEBI:8885) has role neuromuscular agent (CHEBI:51372)
	rocuronium bromide (CHEBI:8885) is a organic bromide salt (CHEBI:48369)
	rocuronium bromide (CHEBI:8885) is a quaternary ammonium salt (CHEBI:35273)

IUPAC Name
17β-(acetyloxy)-3α-hydroxy-2β-(morpholin-4-yl)-16β-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5α-androstane

INN	Source
rocuronium bromide	KEGG DRUG

Synonyms	Source
1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate	ChemIDplus
17β-acetoxy-16β-(1-allylpyrrolidinium-1-yl)-3α-hydroxy-2β-(morpholin-4-yl)-5αandrostane	IUPAC

Manual Xrefs	Databases
D00765	KEGG DRUG
DB00728	DrugBank
Rocuronium_bromide	Wikipedia
CN101687905	Patent

Registry Numbers	Sources
Reaxys:7161858	Reaxys
CAS:119302-91-9	KEGG DRUG
CAS:119302-91-9	DrugBank
CAS:119302-91-9	ChemIDplus

Citations