EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:95925 - 1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

ChEBI IDCHEBI:95925
ChEBI Name1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
Stars
DownloadsMolfile
FormulaC30H39N3O7S
Net Charge0
Average Mass585.723
Monoisotopic Mass585.25087
SMILESCOc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1
InChIInChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22-,27-/m0/s1
InChIKeyUFPGTWMRZCUHBI-BERHBOFZSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CHEBI:95925) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-7304LINCS