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irinotecan

PropertiesImage
MNX_IDMNXM4621 Image of MNXM4621
referencechebi:80630
formulaC33H38N4O6
global charge0
mol weight586.689
InChIKeyUWKQSNNFCGGAFS-XIFFEERXSA-N
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/t33-/m0/s1
SMILESCCC1=C2CN3C(=O)C4=C(C=C3C2=NC2=CC=C(OC(=O)N3CCC(N5CCCCC5)CC3)C=C21)[C@@](O)(CC)C(=O)OC4
MNX internals
InChI (mnx)InChI=1/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/t33-/m0/s1 Image of MNXM4621
SMILES (mnx)[CH3:1][CH2:3][C:22]1=[C:24]2[CH2:18][N:37]3[C:28](=[CH:17][C:26]4=[C:25]([CH2:19][O:42][C:31](=[O:39])[C@@:33]4([CH2:4][CH3:2])[OH:41])[C:30]3=[O:38])[C:29]2=[N:34][C:27]2=[C:23]1[CH:16]=[C:21]([O:43][C:32]([N:36]1[CH2:14][CH2:10][CH:20]([N:35]3[CH2:12][CH2:6][CH2:5][CH2:7][CH2:13]3)[CH2:11][CH2:15]1)=[O:40])[CH:8]=[CH:9]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80630
chebi:80630
UWKQSNNFCGGAFS-XIFFEERXSA-N 		irinotecan
(+)-Irinotecan
(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 [1,4'-bipiperidine]-1'-carboxylate
HSDB 7607
Irinophore C
Irinotecan lactone
Irinotecan mylan
irinotecanum

kegg.compound:C16641
keggC:C16641
UWKQSNNFCGGAFS-XIFFEERXSA-N 		Irinotecan

kegg.drug:D08086
keggD:D08086
UWKQSNNFCGGAFS-XIFFEERXSA-N 		Irinotecan (INN)
Biotecan (TN)
hmdb:HMDB0014900
UWKQSNNFCGGAFS-XIFFEERXSA-N 		Irinotecan
(+)-Irinotecan
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate
7 Ethyl 10 hydroxycamptothecin
7-Ethyl-10-hydroxycamptothecin
Biotecan
CPT 11
CPT-11
CPT11
Camptosar
Camptothecin 11
Camptothecin-11
HSDB 7607
Irinophore C
Irinotecan hydrochloride
Irinotecan hydrochloride trihydrate
Irinotecan lactone
Irinotecan mylan
Irinotecanum
Irrinotecan
NK012 Compound
irinotecan
sn 38
sn-38
sn38 CPD

seed.compound:cpd16445
seedM:cpd16445
UWKQSNNFCGGAFS-XIFFEERXSA-O 		Irinotecan
irinotecan

metacyc.compound:CPD-21277
metacycM:CPD-21277
UWKQSNNFCGGAFS-XIFFEERXSA-N 		irinotecan

CHEBI:90895
chebi:90895
UWKQSNNFCGGAFS-XIFFEERXSA-O 		irinotecan(1+)
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
irinotecan cation

hmdb:HMDB14900
keggC:M_C16641
keggD:M_D08086
seedM:M_cpd16445 		secondary/obsolete/fantasy identifier