| CAS ID: | 71-63-6 |
| Molecular Formula: | C41H64O13 |
| Molecular Weight: | 765 g/mol |
| Monoisotopic Mass: | 764.4347 g/mol |
| Class: | Small Molecule |
| Natural Product: | Yes |
| Other Names: | DIGITOXOSIDE | NATIVELLE DIGITALINE | DIGITOXIN | CRYSTODIGIN | DIGIMERCK |
| Analysis: | Drug repositioning mechanism analysis |
| InChI: | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 | See All |
| InChI Key: | WDJUZGPOPHTGOT-XUDUSOBPSA-N | |
| Smiles: | C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C | See All |
| Molfile: | Download |
Trial Record 1
| ClinicalTrial ID | NCT00782288 | Disease | Cystic fibrosis |
| Phase | Phase 2 | Status | Completed |
| First Received | October 31, 2008 | Last Verified | March 14, 2019 |
| Sponsor | National Jewish Health | ||
| PubChem: | 441207 |
| ChEMBL: | CHEMBL254219 |