1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea

Properties Image MNX_ID MNXM341587 reference chebi:117689 formula C31H45FN4O5 global charge 0 mol weight 572.722 InChIKey AGSKCAQZMPMVIM-KUFVDZEESA-N InChI InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23+,29-/m0/s1 SMILES C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2=CC=C(F)C=C2)[C@@H](C)CN([C@H](C)CO)C(=O)C2=C(C=CC(N(C)C)=C2)O1 MNX internals InChI (mnx) InChI=1/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23+,29-/m0/s1 SMILES (mnx) [CH3:1][C@H:21]1[CH2:18][N:36]([C@H:22]([CH3:2])[CH2:20][OH:37])[C:30](=[O:38])[C:27]2=[CH:17][C:26]([N:34]([CH3:4])[CH3:5])=[CH:14][CH:15]=[C:28]2[O:41][C@H:23]([CH3:3])[CH2:9][CH2:7][CH2:8][CH2:16][O:40][C@H:29]1[CH2:19][N:35]([CH3:6])[C:31]([NH:33][C:25]1=[CH:13][CH:11]=[C:24]([F:32])[CH:10]=[CH:12]1)=[O:39]

Parent-child relations graph

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