1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM340214 reference chebi:126735 formula C37H53F3N4O5 global charge 0 mol weight 690.848 InChIKey PEUKOTPXCYQHOA-BWLKTWDLSA-N InChI InChI=1S/C37H53F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,45H,5-12,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26-,27+,34-/m1/s1 SMILES C[C@@H]1CN([C@H](C)CO)C(=O)C2=C(C=CC(NC(=O)NC3=CC=C(C(F)(F)F)C=C3)=C2)O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1 MNX internals InChI (mnx) InChI=1/C37H53F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,45H,5-12,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26-,27+,34-/m1/s1 SMILES (mnx) [CH3:1][C@@H:25]1[CH2:21][N:44]([C@H:26]([CH3:2])[CH2:24][OH:45])[C:35](=[O:46])[C:32]2=[CH:20][C:31]([N:42]=[C:36]([NH:41][C:30]3=[CH:16][CH:14]=[C:29]([C:37]([F:38])([F:39])[F:40])[CH:13]=[CH:15]3)[OH:47])=[CH:17][CH:18]=[C:33]2[O:49][C@@H:27]([CH3:3])[CH2:10][CH2:8][CH2:9][CH2:19][O:48][C@@H:34]1[CH2:23][N:43]([CH3:4])[CH2:22][CH:28]1[CH2:11][CH2:6][CH2:5][CH2:7][CH2:12]1

Parent-child relations graph

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