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CHEBI:90895 - irinotecan(1+)

ChEBI IDCHEBI:90895
ChEBI Nameirinotecan(1+)
Stars
DefinitionAn organic cation obtained by protonation of the tertiary amino group of irinotecan.
Last Modified11 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC33H39N4O6
Net Charge+1
Average Mass587.697
Monoisotopic Mass587.28641
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1
InChIKeyUWKQSNNFCGGAFS-XIFFEERXSA-O
ChEBI Ontology
Outgoing Relation(s)
irinotecan(1+) (CHEBI:90895) is a ammonium ion derivative (CHEBI:35274)
irinotecan(1+) (CHEBI:90895) is a organic cation (CHEBI:25697)
irinotecan(1+) (CHEBI:90895) is conjugate acid of irinotecan (CHEBI:80630)
Incoming Relation(s)
irinotecan hydrochloride (anhydrous) (CHEBI:5971) has part irinotecan(1+) (CHEBI:90895)
irinotecan (CHEBI:80630) is conjugate base of irinotecan(1+) (CHEBI:90895)
IUPAC Name 
1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium
Synonym  Source
irinotecan cationChEBI