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CHEBI:95988 - 2-[[[(4S,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:95988
ChEBI Name2-[[[(4S,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC29H33FN2O6S
Net Charge0
Average Mass556.656
Monoisotopic Mass556.20434
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27-/m0/s1
InChIKeyKSASPYMRGHUFQD-OSOCVKALSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[[[(4S,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:95988) is a benzoic acids (CHEBI:22723)
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