CHEBI:127771 - (2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
ChEBI ID CHEBI:127771
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C26H36N4O4S
Net Charge 0
Average Mass 500.656
Monoisotopic Mass 500.24573
InChI InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20-,25-/m0/s1
InChIKey CGOCMQHCURDBDJ-RLSLOFABSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO
ChEBI Ontology
Outgoing (2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127771) is a aromatic ether (CHEBI:35618)
Manual Xref Database
LSM-39328 LINCS
View more database links