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CHEBI:127889 - (2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-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:127889
ChEBI Name(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H37N3O4S
Net Charge0
Average Mass499.677
Monoisotopic Mass499.25048
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cccnc1
InChIInChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26+/m1/s1
InChIKeyIERISQUFPFVSDP-SWYRRKHMSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127889) is a aromatic ether (CHEBI:35618)
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