1-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea

Properties Image MNX_ID MNXM338976 reference chebi:123103 formula C31H33N3O6 global charge 0 mol weight 543.62 InChIKey XMRNAPLDHHXMNZ-VANZEMCSSA-N InChI InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26+,28-,30-/m0/s1 SMILES COC1=CC=C(NC(=O)NC2=CC3=C(C=C2)O[C@@H]2[C@H](CO)O[C@H](CC(=O)N4CCC5=CC=CC=C5C4)C[C@H]32)C=C1 MNX internals InChI (mnx) InChI=1/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26+,28-,30-/m0/s1 SMILES (mnx) [CH3:1][O:38][C:23]1=[CH:10][CH:7]=[C:21]([NH:32][C:31](=[N:33][C:22]2=[CH:14][C:25]3=[C:27]([CH:11]=[CH:8]2)[O:40][C@H:30]2[C@@H:26]3[CH2:15][C@@H:24]([CH2:16][C:29]([N:34]3[CH2:13][CH2:12][C:19]4=[CH:4][CH:2]=[CH:3][CH:5]=[C:20]4[CH2:17]3)=[O:36])[O:39][C@H:28]2[CH2:18][OH:35])[OH:37])[CH:6]=[CH:9]1

Parent-child relations graph

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