CHEBI:31587 - Exatecan mesilate hydrate

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ChEBI Name Exatecan mesilate hydrate
ChEBI ID CHEBI:31587
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C24H22FN3O4.CH4O3S.2H2O
C25H30FN3O9S
Net Charge 0
Average Mass 567.586
Monoisotopic Mass 567.16868
InChI InChI=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
InChIKey FXQZOHBMBQTBMJ-MWPGLPCQSA-N
SMILES S(=O)(=O)(C)O.O.C=1(C(=CC=2C=3C1CC[C@@H](C3C4=C(N2)C=5N(C4)C(C6=C(C5)[C@](C(OC6)=O)(CC)O)=O)N)F)C.O
ChEBI Ontology
Outgoing Exatecan mesilate hydrate (CHEBI:31587) is a pyranoindolizinoquinoline (CHEBI:48626)
Synonym Source
Exatecan mesilate hydrate KEGG COMPOUND
Manual Xref Database
D01432 KEGG DRUG
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Registry Number Type Source
197720-53-9 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017