CHEBI:95471 - (2S)-2-[(4R,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name (2S)-2-[(4R,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol ChEBI ID CHEBI:95471 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H36N2O5S Net Charge 0 Average Mass 500.652 Monoisotopic Mass 500.23449 InChI InChI=1S/C27H36N2O5S/c1-6-14-28(4)18-26-20(2)17-29(21(3)19-30)35(31,32)27-13-12-23(16-25(27)34-26)11-10-22-8-7-9-24(15-22)33-5/h7-9,12-13,15-16,20-21,26,30H,6,14,17-19H2,1-5H3/t20-,21+,26-/m1/s1 InChIKey BMTZFXAWOLTARL-YZIHRLCOSA-N SMILES CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC(=CC=C3)OC)[C@@H](C)CO)C ChEBI Ontology Outgoing (2S)-2-[(4R,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:95471) is a methoxybenzenes (CHEBI:51683) Manual Xref Database LSM-6850 LINCS View more database links