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CHEBI:96654 - (2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:96654
ChEBI Name(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC30H35N3O5S
Net Charge0
Average Mass549.693
Monoisotopic Mass549.22974
SMILESCOc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23+,29-/m0/s1
InChIKeyAWBBMFXXCINDIY-CTWZREHQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:96654) is a methoxybenzenes (CHEBI:51683)
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