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CHEBI:230664 - Danoprevir

ChEBI IDCHEBI:230664
ChEBI NameDanoprevir
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H46FN5O9S
Net Charge0
Average Mass731.844
Monoisotopic Mass731.30003
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
InChIKeyZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Danoprevir (CHEBI:230664) is a azamacrocycle (CHEBI:52898)
Danoprevir (CHEBI:230664) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-luoro-1,3-dihydroisoindole-2-carboxylate
Manual XrefsDatabases
DB11779DrugBank
9460579ChemSpider