CHEBI:131296 - 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
ChEBI ID CHEBI:131296
Stars This entity has been manually annotated by a third party.
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Formula C30H37N3O7S
Net Charge 0
Average Mass 583.698
Monoisotopic Mass 583.23522
InChI InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28+/m1/s1
InChIKey ZMKYSZODYJXXSG-CJYOKPGZSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
ChEBI Ontology
Outgoing 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CHEBI:131296) is a ureas (CHEBI:47857)
Manual Xref Database
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