1-[(1R,3R,4aS,9aR)-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-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM338827 reference chebi:101006 formula C31H30F3N3O5 global charge 0 mol weight 581.591 InChIKey HHNPVBFCYHNCMG-SYBYNBCQSA-N InChI InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27-,29-/m1/s1 SMILES O=C(NC1=CC=C(C(F)(F)F)C=C1)NC1=CC2=C(C=C1)O[C@H]1[C@@H](CO)O[C@@H](CC(=O)N3CCC4=CC=CC=C4C3)C[C@@H]21 MNX internals InChI (mnx) InChI=1/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27-,29-/m1/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:19]2[CH2:16][N:37]([C:28]([CH2:15][C@H:23]3[CH2:14][C@H:25]4[C:24]5=[C:26]([CH:10]=[CH:9][C:22]([N:36]=[C:30]([NH:35][C:21]6=[CH:8][CH:6]=[C:20]([C:31]([F:32])([F:33])[F:34])[CH:5]=[CH:7]6)[OH:40])=[CH:13]5)[O:42][C@H:29]4[C@@H:27]([CH2:17][OH:38])[O:41]3)=[O:39])[CH2:12][CH2:11][C:18]2=[CH:3]1

Parent-child relations graph

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