CHEBI:114139 - 2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
ChEBI ID CHEBI:114139
Stars This entity has been manually annotated by a third party.
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Formula C26H38N2O5S
Net Charge 0
Average Mass 490.657
Monoisotopic Mass 490.25014
InChI InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20-,24+/m0/s1
InChIKey RFSJWOMDBGLSJS-MZLICYQSSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO
ChEBI Ontology
Outgoing 2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (CHEBI:114139) is a aromatic ether (CHEBI:35618)
Manual Xref Database
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