CHEBI:95718 - N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
ChEBI ID CHEBI:95718
Stars This entity has been manually annotated by a third party.
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Formula C25H31N3O6S
Net Charge 0
Average Mass 501.597
Monoisotopic Mass 501.19336
InChI InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23-/m1/s1
InChIKey UDDMVFRUSJXUEW-DNVFCKCGSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO
ChEBI Ontology
Outgoing N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (CHEBI:95718) is a aromatic ether (CHEBI:35618)
Manual Xref Database
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