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CHEBI:130098 - (2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:130098
ChEBI Name(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC28H37FN2O4S
Net Charge0
Average Mass516.679
Monoisotopic Mass516.24581
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1F
InChIInChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27+/m0/s1
InChIKeyPXFBSPNBWQCPHK-NOMHHCBYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:130098) is a aromatic amine (CHEBI:33860)
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