Showing Metabocard for digitoxin (BASm0010668)
| Common Name | Digitoxin |
|---|---|
| Description | An organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. |
| Structure | |
| Molecular Formula | C41H63O13 |
| Average Mass | 763.94300 |
| Monoisotopic Mass | Not Available |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | C[C@H]1O[C@@H](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@]5(C)[C@@H](c7cc(=O)o[cH-]7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O |
| InChI Identifier | InChI=1S/C41H63O13/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/h14,19-22,24-31,33-38,42-44,46-47H,6-13,15-18H2,1-5H3/q-1/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
| InChI Key | YQICPRLGRXWDHI-XUDUSOBPSA-N |
| CHEBI ID | CHEBI:145796 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | -1 |
| Polarizability | Not Available |