CHEBI:83841 - (S)-oxpoconazole fumarate

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ChEBI Name (S)-oxpoconazole fumarate
ChEBI ID CHEBI:83841
ChEBI ASCII Name (S)-oxpoconazole fumarate
Definition A fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Formula C42H52Cl2N6O8
Net Charge 0
Average Mass 839.80400
Monoisotopic Mass 838.32237
InChI InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*19-;/m00./s1
InChIKey IKNXXTIMVROREQ-GNIGKUFGSA-N
SMILES OC(=O)\C=C\C(O)=O.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
ChEBI Ontology
Outgoing (S)-oxpoconazole fumarate (CHEBI:83841) has part (S)-oxpoconazole(1+) (CHEBI:83843)
(S)-oxpoconazole fumarate (CHEBI:83841) is a fumarate salt (CHEBI:50921)
(S)-oxpoconazole fumarate (CHEBI:83841) is enantiomer of (R)-oxpoconazole fumarate (CHEBI:83842)
Incoming oxpoconazole fumarate (CHEBI:81840) has part (S)-oxpoconazole fumarate (CHEBI:83841)
(R)-oxpoconazole fumarate (CHEBI:83842) is enantiomer of (S)-oxpoconazole fumarate (CHEBI:83841)
IUPAC Name
bis({(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone) (2E)-but-2-enedioate
Last Modified
21 November 2014