1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-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]urea

Properties Image MNX_ID MNXM179475 reference chebi:127677 formula C37H46Cl2N4O7 global charge 0 mol weight 729.702 InChIKey APSCYXRJDHETQP-OVLKFVTJSA-N InChI InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25+,35+/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)C(=O)C2=C(C=CC(NC(=O)NC3=CC4=C(C=C3)OCO4)=C2)O[C@@H](C)CCCCO[C@H]1CN(C)CC1=CC(Cl)=C(Cl)C=C1 MNX internals InChI (mnx) InChI=1/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25+,35+/m1/s1 SMILES (mnx) [CH3:1][C@@H:23]1[CH2:18][N:43]([C@@H:24]([CH3:2])[CH2:21][OH:44])[C:36](=[O:45])[C:29]2=[CH:16][C:27]([N:40]=[C:37]([NH:41][C:28]3=[CH:17][C:34]4=[C:33]([CH:13]=[CH:10]3)[O:48][CH2:22][O:49]4)[OH:46])=[CH:9][CH:12]=[C:32]2[O:50][C@@H:25]([CH3:3])[CH2:7][CH2:5][CH2:6][CH2:14][O:47][C@H:35]1[CH2:20][N:42]([CH3:4])[CH2:19][C:26]1=[CH:15][C:31]([Cl:39])=[C:30]([Cl:38])[CH:11]=[CH:8]1

Parent-child relations graph

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