EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:97611 - N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide

ChEBI IDCHEBI:97611
ChEBI NameN-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide
Stars
DownloadsMolfile
FormulaC29H29FN2O6S
Net Charge0
Average Mass552.624
Monoisotopic Mass552.17304
SMILESO=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1
InChIInChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25+,27-,29-/m1/s1
InChIKeyRHYJRBPAXZYDBS-FLMHHTSDSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide (CHEBI:97611) is a isoquinolines (CHEBI:24922)
Manual XrefsDatabases
LSM-8990LINCS