digoxigenin

Properties Image MNX_ID MNXM1105849 reference chebi:42098 formula C23H34O5 global charge 0 mol weight 390.52 InChIKey SHIBSTMRCDJXLN-KCZCNTNESA-N InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,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]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O MNX internals InChI (mnx) InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 SMILES (mnx) [CH3:1][C@:21]12[CH2:7][CH2:5][C@H:15]([OH:24])[CH2:10][C@H:14]1[CH2:3][CH2:4][C@@H:17]1[C@@H:18]2[CH2:11][C@@H:19]([OH:25])[C@:22]2([CH3:2])[C@@H:16]([C:13]3=[CH:9][C:20](=[O:26])[O:28][CH2:12]3)[CH2:6][CH2:8][C@:23]12[OH:27]

Parent-child relations graph

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