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CHEBI:83315 - vorapaxar(1+)

ChEBI IDCHEBI:83315
ChEBI Namevorapaxar(1+)
Stars
DefinitionA pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar.
Last Modified15 October 2014
SubmitterSteve
DownloadsMolfile
FormulaC29H34FN2O4
Net Charge+1
Average Mass493.599
Monoisotopic Mass493.24971
SMILES[H][C@@]12C[C@H](NC(=O)OCC)CC[C@@]1([H])[C@H](/C=C/c1ccc(-c3cccc(F)c3)c[nH+]1)[C@]1([H])[C@@H](C)OC(=O)[C@]1([H])C2
InChIInChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/p+1/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKeyZBGXUVOIWDMMJE-QHNZEKIYSA-O
ChEBI Ontology
Outgoing Relation(s)
vorapaxar(1+) (CHEBI:83315) is a pyridinium ion (CHEBI:50334)
vorapaxar(1+) (CHEBI:83315) is conjugate acid of vorapaxar (CHEBI:82702)
Incoming Relation(s)
vorapaxar sulfate (CHEBI:83314) has part vorapaxar(1+) (CHEBI:83315)
vorapaxar (CHEBI:82702) is conjugate base of vorapaxar(1+) (CHEBI:83315)
IUPAC Name 
2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium