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CHEBI:31587 - Exatecan mesilate hydrate

ChEBI IDCHEBI:31587
ChEBI NameExatecan mesilate hydrate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC24H22FN3O4.CH4O3S.2H2O
Net Charge0
Average Mass567.592
Monoisotopic Mass567.16868
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O
InChIInChI=1S/C24H22FN3O4.CH4O3S.2H2O/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4;;/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4);2*1H2/t16-,24-;;;/m0.../s1
InChIKeyFXQZOHBMBQTBMJ-MWPGLPCQSA-N
ChEBI Ontology
Outgoing Relation(s)
Exatecan mesilate hydrate (CHEBI:31587) is a pyranoindolizinoquinoline (CHEBI:48626)
Synonym  Source
Exatecan mesilate hydrateKEGG COMPOUND
Manual XrefsDatabases
D01432KEGG DRUG
Registry NumbersSources
CAS:197720-53-9KEGG COMPOUND