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CHEBI:95565 - 4-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol

ChEBI IDCHEBI:95565
ChEBI Name4-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol
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DownloadsMolfile
FormulaC27H35FN2O5S
Net Charge0
Average Mass518.651
Monoisotopic Mass518.22507
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25+/m1/s1
InChIKeyDFIFSWMEHHNDQD-RNHFSVANSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol (CHEBI:95565) is a aromatic amine (CHEBI:33860)
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LSM-6944LINCS