CHEBI:106149 - N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-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-1,3-benzodioxole-5-carboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
ChEBI ID CHEBI:106149
Stars This entity has been manually annotated by a third party.
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Formula C31H31FN2O7S
Net Charge 0
Average Mass 594.653
Monoisotopic Mass 594.18360
InChI InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21+,29-/m1/s1
InChIKey JDSMWWFCTGPOGF-HNMNOHOESA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CHEBI:106149) is a benzodioxoles (CHEBI:38298)
Manual Xref Database
LSM-17510 LINCS
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