CHEBI:111642 - (2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one
ChEBI ID CHEBI:111642
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C31H39N3O4
Net Charge 0
Average Mass 517.660
Monoisotopic Mass 517.29406
InChI InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23-,30+/m0/s1
InChIKey WHHZCPPSCKMHDQ-ZTNZZFSWSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO
ChEBI Ontology
Outgoing (2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CHEBI:111642) is a aromatic ether (CHEBI:35618)
Manual Xref Database
LSM-23056 LINCS
View more database links