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CHEBI:119684 - N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide

ChEBI IDCHEBI:119684
ChEBI NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
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DownloadsMolfile
FormulaC28H35N3O6S
Net Charge0
Average Mass541.670
Monoisotopic Mass541.22466
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1
InChIInChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21+,26+/m1/s1
InChIKeyRQONCHIHFCKYAZ-SWYRRKHMSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide (CHEBI:119684) is a aromatic ether (CHEBI:35618)
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