CHEBI:200302 - WIN 64821

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name WIN 64821
ChEBI ID CHEBI:200302
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H36N6O4
Net Charge 0
Average Mass 664.766
Monoisotopic Mass 664.27980
InChI InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40?/m0/s1
InChIKey ZEANERNKMXBETI-RHBMHTMXSA-N
SMILES O=C1N2[C@H]3NC=4C=CC=CC4C3([C@@]56C7=C(C=CC=C7)N[C@@H]5N8C(=O)[C@H](CC9=CC=CC=C9)NC([C@@H]8C6)=O)C[C@H]2C(=O)N[C@H]1CC%10=CC=CC=C%10
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing WIN 64821 (CHEBI:200302) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1R,4S,7S)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual Xref Database
25027068 ChemSpider
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