(2R,3S,11R)-acetylaszonalenin

Properties Image MNX_ID MNXM148856 reference chebi:192682 formula C25H25N3O3 global charge 0 mol weight 415.493 InChIKey TXNJQKDZOVFCAQ-XRODADMRSA-N InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1 SMILES C=CC(C)(C)[C@]12C[C@@H]3C([O-])=[NH+]C4=CC=CC=C4C(=O)N3[C@H]1N(C(C)=O)C1=CC=CC=C12 MNX internals InChI (mnx) InChI=1/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1 SMILES (mnx) [CH2:1]=[CH:5][C:24]([CH3:3])([CH3:4])[C@:25]12[CH2:14][C@@H:20]3[C:21]([OH:30])=[N:26][C:18]4=[CH:12][CH:8]=[CH:6][CH:10]=[C:16]4[C:22](=[O:31])[N:28]3[C@H:23]1[N:27]([C:15]([CH3:2])=[O:29])[C:19]1=[CH:13][CH:9]=[CH:7][CH:11]=[C:17]12

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0