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CHEBI:126500 - (2R)-2-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:126500
ChEBI Name(2R)-2-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC28H33FN2O4S
Net Charge0
Average Mass512.647
Monoisotopic Mass512.21451
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C28H33FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-13-12-24(23-9-5-4-6-10-23)15-26(28)35-27(20)18-30(3)17-22-8-7-11-25(29)14-22/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21+,27-/m0/s1
InChIKeyPQKQYADLQUPHGU-ISCCLHIJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:126500) is a aromatic amine (CHEBI:33860)
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