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CHEBI:3182 - bromocriptine methanesulfonate

ChEBI IDCHEBI:3182
ChEBI Namebromocriptine methanesulfonate
Stars
Last Modified21 February 2008
DownloadsMolfile
FormulaC32H40BrN5O5.CH4O3S
Net Charge0
Average Mass750.713
Monoisotopic Mass749.20940
SMILESCS(=O)(=O)O.[H][C@@]12Cc3c(Br)nc4cccc(c34)C1=C[C@@H](C(=O)N[C@]1(C(C)C)O[C@]3(O)N(C1=O)[C@@H](CC(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1
InChIKeyNOJMTMIRQRDZMT-GSPXQYRGSA-N
Roles Classification
Application:
antiparkinson drug  A drug used in the treatment of Parkinson's disease.
ChEBI Ontology
Outgoing Relation(s)
bromocriptine methanesulfonate (CHEBI:3182) has part bromocriptine (CHEBI:3181)
bromocriptine methanesulfonate (CHEBI:3182) has role antiparkinson drug (CHEBI:48407)
bromocriptine methanesulfonate (CHEBI:3182) is a methanesulfonate salt (CHEBI:38037)
IUPAC Name 
(5'α)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate
Synonyms  Source
bromocriptine mesylateChemIDplus
bromocriptine mesilateKEGG DRUG
2-bromo-α-ergocryptine mesylateChemIDplus
(5'α)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonateIUPAC
Brand Names  Source
ParlodelKEGG DRUG
PravidelChemIDplus
Manual XrefsDatabases
D00780KEGG DRUG
Registry NumbersSources
Beilstein:6048116Beilstein
CAS:22260-51-1ChemIDplus