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CHEBI:128448 - (2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:128448
ChEBI Name(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC25H32N2O5S
Net Charge0
Average Mass472.607
Monoisotopic Mass472.20319
SMILESCOc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
InChIInChI=1S/C25H32N2O5S/c1-18-15-27(19(2)17-28)33(29,30)25-12-11-21(14-23(25)32-24(18)16-26(3)4)10-9-20-7-6-8-22(13-20)31-5/h6-8,11-14,18-19,24,28H,15-17H2,1-5H3/t18-,19+,24+/m1/s1
InChIKeyNGSVTCXVDNQXPV-IMWIBFENSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128448) is a methoxybenzenes (CHEBI:51683)
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