CHEBI:131294 - 3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
ChEBI ID CHEBI:131294
Stars This entity has been manually annotated by a third party.
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Formula C30H38FN3O5S
Net Charge 0
Average Mass 571.705
Monoisotopic Mass 571.25162
InChI InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28-/m0/s1
InChIKey YAJYINBQFXCAPI-TYPXCFOJSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
ChEBI Ontology
Outgoing 3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:131294) is a organofluorine compound (CHEBI:37143)
Manual Xref Database
LSM-30934 LINCS
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