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CHEBI:95772 - (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:95772
ChEBI Name(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC23H29BrN2O6S
Net Charge0
Average Mass541.464
Monoisotopic Mass540.09297
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22-/m1/s1
InChIKeyWSJCKGXDVCNJDF-ZMPRRUGASA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:95772) is a benzodioxoles (CHEBI:38298)
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