EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:98119 - 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide

ChEBI IDCHEBI:98119
ChEBI Name2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
Stars
DownloadsMolfile
FormulaC29H31N3O5
Net Charge0
Average Mass501.583
Monoisotopic Mass501.22637
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C29H31N3O5/c33-18-26-29-24(16-22(36-26)17-27(34)31-13-10-19-4-2-1-3-5-19)23-15-21(6-7-25(23)37-29)32-28(35)14-20-8-11-30-12-9-20/h1-9,11-12,15,22,24,26,29,33H,10,13-14,16-18H2,(H,31,34)(H,32,35)/t22-,24+,26-,29-/m0/s1
InChIKeyVAXWNMUXFDPDKL-GEHYGMCHSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (CHEBI:98119) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
LSM-9498LINCS