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

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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$l^{6},2-benzoxathiazocin-2-yl]-1-propanol ChEBI ID CHEBI:129755 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C31H36N2O5S Net Charge 0 Average Mass 548.695 Monoisotopic Mass 548.23449 InChI InChI=1S/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24-,30-/m0/s1 InChIKey HMUARYDFQRHBAD-JYUFKMNQSA-N SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) View more via ChEBI Ontology ChEBI Ontology Outgoing (2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:129755) is a aromatic amine (CHEBI:33860) Manual Xref Database LSM-41306 LINCS View more database links