CHEBI:8885 - rocuronium bromide

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ChEBI Name rocuronium bromide
Definition The organic bromide salt of a 5α androstane compound having 3α-hydroxy-, 17β-acetoxy-, 2β-morpholino- and 16β-N-allyllyrrolidinium substituents.
Stars This entity has been manually annotated by the ChEBI Team.
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Formulae C32H53BrN2O4
Net Charge 0
Average Mass 609.67800
Monoisotopic Mass 608.31887
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
SMILES [Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1
Roles Classification
Application(s): 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.
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ChEBI Ontology
Outgoing 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)
INN Source
rocuronium bromide KEGG DRUG
Synonyms Sources
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
CN101687905 Patent
DB00728 DrugBank
Rocuronium_bromide Wikipedia
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Registry Numbers Types Sources
119302-91-9 CAS Registry Number ChemIDplus
119302-91-9 CAS Registry Number DrugBank
119302-91-9 CAS Registry Number KEGG DRUG
7161858 Reaxys Registry Number Reaxys
7161858 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
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Last Modified
10 December 2013