CHEBI:126208 - N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide
ChEBI ID CHEBI:126208
Stars This entity has been manually annotated by a third party.
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Formula C28H37N3O5S
Net Charge 0
Average Mass 527.678
Monoisotopic Mass 527.24539
InChI InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-12-11-24(23-9-5-4-6-10-23)15-25(27)36-26(20)18-30(3)28(33)14-22-8-7-13-29-16-22/h7-9,11-13,15-16,20-21,26,32H,4-6,10,14,17-19H2,1-3H3/t20-,21+,26+/m1/s1
InChIKey INVIOEDNEQSFGP-SWYRRKHMSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide (CHEBI:126208) is a aromatic ether (CHEBI:35618)
Manual Xref Database
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