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CHEBI:127936 - (2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:127936
ChEBI Name(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC28H38N2O4S
Net Charge0
Average Mass498.689
Monoisotopic Mass498.25523
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27-/m1/s1
InChIKeyAOJFCTBUJGGREB-UMTXDNHDSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127936) is a aromatic amine (CHEBI:33860)
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