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CHEBI:109885 - 4-[[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:109885
ChEBI Name4-[[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
Stars
DownloadsMolfile
FormulaC29H38N2O6S
Net Charge0
Average Mass542.698
Monoisotopic Mass542.24506
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C29H38N2O6S/c1-20(2)7-6-8-23-11-14-28-26(15-23)37-27(21(3)16-31(22(4)19-32)38(28,35)36)18-30(5)17-24-9-12-25(13-10-24)29(33)34/h9-15,20-22,27,32H,7,16-19H2,1-5H3,(H,33,34)/t21-,22+,27+/m0/s1
InChIKeyRBCXQKUITVRWCX-OREGWCPLSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-[[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:109885) is a benzoic acids (CHEBI:22723)
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