1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)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]urea

Properties Image MNX_ID MNXM179488 reference chebi:104822 formula C31H44N4O7 global charge 0 mol weight 584.714 InChIKey BFYBBBSDVFDXJC-CROAMNIPSA-N InChI InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29+/m0/s1 SMILES C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)OC2=C(C=C(NC(=O)NC3=CC4=C(C=C3)OCO4)C=C2)C1=O MNX internals InChI (mnx) InChI=1/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29+/m0/s1 SMILES (mnx) [CH3:1][C@H:20]1[CH2:16][N:35]([C@H:21]([CH3:2])[CH2:18][OH:36])[C:30](=[O:37])[C:25]2=[CH:14][C:23]([N:32]=[C:31]([NH:33][C:24]3=[CH:15][C:28]4=[C:27]([CH:12]=[CH:10]3)[O:40][CH2:19][O:41]4)[OH:38])=[CH:9][CH:11]=[C:26]2[O:42][C@@H:22]([CH3:3])[CH2:8][CH2:6][CH2:7][CH2:13][O:39][C@@H:29]1[CH2:17][N:34]([CH3:4])[CH3:5]

Parent-child relations graph

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