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CHEBI:110153 - (2R)-2-[(4S,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:110153
ChEBI Name(2R)-2-[(4S,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H36N2O4S
Net Charge0
Average Mass484.662
Monoisotopic Mass484.23958
SMILESCCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22+,26-/m0/s1
InChIKeyADEWQMCOYJIEMS-VRUMLPLGSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4S,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:110153) is a aromatic amine (CHEBI:33860)
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