EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:96705 - 1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea

ChEBI IDCHEBI:96705
ChEBI Name1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
Stars
DownloadsMolfile
FormulaC24H37N3O6S
Net Charge0
Average Mass495.642
Monoisotopic Mass495.24031
SMILESCCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21+/m0/s1
InChIKeyJAWXPOQCFIAERV-BBTUJRGHSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea (CHEBI:96705) is a aromatic ether (CHEBI:35618)
Manual XrefsDatabases
LSM-8084LINCS