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CHEBI:129755 - (2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-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:129755
ChEBI Name(2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC31H36N2O5S
Net Charge0
Average Mass548.705
Monoisotopic Mass548.23449
SMILESCOc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24-,30-/m0/s1
InChIKeyHMUARYDFQRHBAD-JYUFKMNQSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:129755) is a aromatic amine (CHEBI:33860)
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