EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:96480 - (2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:96480
ChEBI Name(2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
DownloadsMolfile
FormulaC26H37N3O5S
Net Charge0
Average Mass503.665
Monoisotopic Mass503.24539
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1
InChIInChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20-,25+/m0/s1
InChIKeyIXCMNLOSFSWDKI-ZYLNGJIFSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:96480) is a aromatic ether (CHEBI:35618)
Manual XrefsDatabases
LSM-7859LINCS