3-dehydro-2,22-dideoxyecdysone

Properties Image MNX_ID MNXM6664 reference chebi:80533 formula C27H42O4 global charge 0 mol weight 430.629 InChIKey ADJIOBLYKGQIDH-NOVLVJNXSA-N InChI InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 SMILES (mnx) [CH3:1][C@H:17]([CH2:7][CH2:6][CH2:11][C:24]([CH3:2])([CH3:3])[OH:30])[C@H:19]1[CH2:10][CH2:14][C@@:27]2([OH:31])[C:21]3=[CH:16][C:23](=[O:29])[C@@H:22]4[CH2:15][C:18](=[O:28])[CH2:8][CH2:12][C@:25]4([CH3:4])[C@H:20]3[CH2:9][CH2:13][C@:26]12[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0