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CHEBI:128888 - (2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-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:128888
ChEBI Name(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H36N2O4S
Net Charge0
Average Mass484.662
Monoisotopic Mass484.23958
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H36N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-24(23-11-7-8-12-23)15-25(27)33-26(20)18-28(3)17-22-9-5-4-6-10-22/h4-6,9-11,13-15,20-21,26,30H,7-8,12,16-19H2,1-3H3/t20-,21-,26-/m1/s1
InChIKeyFHRVLXHWRIRKLN-IPVFLDMMSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128888) is a aromatic amine (CHEBI:33860)
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