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CHEBI:130569 - (2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:130569
ChEBI Name(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC28H37N3O6S
Net Charge0
Average Mass543.686
Monoisotopic Mass543.24031
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27-/m0/s1
InChIKeyOJORFHMACFRWQB-IZVMNLJQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:130569) is a benzodioxoles (CHEBI:38298)
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