digitoxigenin

Properties Image MNX_ID MNXM50693 reference chebi:42219 formula C23H34O4 global charge 0 mol weight 374.521 InChIKey XZTUSOXSLKTKJQ-CESUGQOBSA-N InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 SMILES C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O MNX internals InChI (mnx) InChI=1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 SMILES (mnx) [CH3:1][C@:21]12[CH2:8][CH2:5][C@H:16]([OH:24])[CH2:12][C@H:15]1[CH2:3][CH2:4][C@@H:19]1[C@@H:18]2[CH2:6][CH2:9][C@:22]2([CH3:2])[C@@H:17]([C:14]3=[CH:11][C:20](=[O:25])[O:27][CH2:13]3)[CH2:7][CH2:10][C@:23]12[OH:26]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 0