6,7-O,O-dimethyl-N-deacetylisoipecoside aglycon

Properties Image MNX_ID MNXM114462 reference metacycM:CPD-14814 formula C21H28NO6 global charge 1 mol weight 390.456 InChIKey JVBKAPXWUUWPPX-UBIBAOAHSA-O InChI InChI=1S/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/p+1/t13-,15+,17+,21-/m1/s1 SMILES C=C[C@H]1[C@H](O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCC2=C1C=C(OC)C(OC)=C2 MNX internals InChI (mnx) InChI=1/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/t13-,15+,17+,21-/m1/s1 SMILES (mnx) [CH2:1]=[CH:5][C@@H:13]1[C@H:15]([CH2:9][C@H:17]2[C:14]3=[CH:10][C:19]([O:26][CH3:3])=[C:18]([O:25][CH3:2])[CH:8]=[C:12]3[CH2:6][CH2:7][NH:22]2)[C:16]([C:20](=[O:23])[O:27][CH3:4])=[CH:11][O:28][C@H:21]1[OH:24]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0