CHEBI:90895 - irinotecan(1+)

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ChEBI Name irinotecan(1+)
ChEBI ID CHEBI:90895
Definition An organic cation obtained by protonation of the tertiary amino group of irinotecan.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C33H39N4O6
Net Charge +1
Average Mass 587.687
Monoisotopic Mass 587.28641
InChI InChI=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
InChIKey UWKQSNNFCGGAFS-XIFFEERXSA-O
SMILES C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
ChEBI Ontology
Outgoing 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 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 cation ChEBI
Last Modified
11 January 2016