Samidorphan

Properties Image MNX_ID MNXM81459 reference chebi:177605 formula C21H26N2O4 global charge 0 mol weight 370.449 InChIKey RYIDHLJADOKWFM-MAODMQOUSA-N InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1 SMILES NC(=O)C1=C(O)C2=C(C=C1)C[C@H]1N(CC3CC3)CC[C@@]23CC(=O)CC[C@@]13O MNX internals InChI (mnx) InChI=1/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1 SMILES (mnx) [CH2:1]1[CH2:2][CH:12]1[CH2:11][N:23]1[CH2:8][CH2:7][C@:20]23[CH2:10][C:14](=[O:24])[CH2:5][CH2:6][C@@:21]2([OH:27])[C@H:16]1[CH2:9][C:13]1=[C:17]3[C:18]([OH:25])=[C:15]([C:19](=[NH:22])[OH:26])[CH:4]=[CH:3]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0