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CHEBI:125939 - (2S)-2-[(4R,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:125939
ChEBI Name(2S)-2-[(4R,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC33H37N3O5S
Net Charge0
Average Mass587.742
Monoisotopic Mass587.24539
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25+,32-/m1/s1
InChIKeyKBDYTXJNXXZTGD-OVWOLCBMSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:125939) is a aromatic ether (CHEBI:35618)
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