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CHEBI:114143 - 3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

ChEBI IDCHEBI:114143
ChEBI Name3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
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DownloadsMolfile
FormulaC32H39N3O7S
Net Charge0
Average Mass609.745
Monoisotopic Mass609.25087
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30-/m1/s1
InChIKeyMYWSUSXCAZFZDP-VDZJOXJSSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:114143) is a benzodioxoles (CHEBI:38298)
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