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CHEBI:106205 - N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

ChEBI IDCHEBI:106205
ChEBI NameN-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
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DownloadsMolfile
FormulaC31H31FN2O7S
Net Charge0
Average Mass594.661
Monoisotopic Mass594.18360
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21-,29-/m1/s1
InChIKeyJDSMWWFCTGPOGF-GVNDJSPXSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CHEBI:106205) is a benzodioxoles (CHEBI:38298)
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