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CHEBI:114012 - 2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-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:114012
ChEBI Name2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC30H38N2O6S
Net Charge0
Average Mass554.709
Monoisotopic Mass554.24506
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C30H38N2O6S/c1-21-17-32(22(2)20-33)39(36,37)29-15-14-24(13-12-23-8-4-5-9-23)16-27(29)38-28(21)19-31(3)18-25-10-6-7-11-26(25)30(34)35/h6-7,10-11,14-16,21-23,28,33H,4-5,8-9,17-20H2,1-3H3,(H,34,35)/t21-,22+,28-/m0/s1
InChIKeySXNCWASTISCGFX-TYPXCFOJSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:114012) is a benzoic acids (CHEBI:22723)
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