EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:3721 - cisatracurium besylate

ChEBI IDCHEBI:3721
ChEBI Namecisatracurium besylate
Stars
DefinitionThe (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia.
Last Modified24 April 2018
DownloadsMolfile
FormulaC53H72N2O12.2C6H5O3S
Net Charge0
Average Mass1243.501
Monoisotopic Mass1242.50041
SMILESCOc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
InChIKeyXXZSQOVSEBAPGS-DONVQRBFSA-L
Roles Classification
Biological Roles:
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
Applications:
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
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.
nicotinic antagonist  An antagonist at the nicotinic cholinergic receptor.
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)
cisatracurium besylate (CHEBI:3721) has part cisatracurium (CHEBI:140621)
cisatracurium besylate (CHEBI:3721) has role muscle relaxant (CHEBI:51371)
cisatracurium besylate (CHEBI:3721) has role nicotinic antagonist (CHEBI:48878)
cisatracurium besylate (CHEBI:3721) is a atracurium besylate (CHEBI:2915)
cisatracurium besylate (CHEBI:3721) is a organosulfonate salt (CHEBI:64382)
cisatracurium besylate (CHEBI:3721) is a quaternary ammonium salt (CHEBI:35273)
IUPAC Name 
(1R,2R,1'R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate
Synonyms  Source
cisatracurium dibenzenesulfonateChEBI
(1R,2R,1'R,2'R)-atracurium besylateChEBI
(1R-cis,1'R-cis)-atracurium besylateChEBI
cisatracurium besilateChEBI
(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonateChEBI
Manual XrefsDatabases
D00759KEGG DRUG
DB00565DrugBank
WO9200965Patent
Registry NumbersSources
CAS:96946-42-8KEGG DRUG
CAS:96946-42-8ChemIDplus