Chemical Name - Digoxin
Mol Weight - 780.945
Smiles - C[C@H]([C@H]([C@H](C1)O)O)O[C@H]1O[C@H]([C@@H](C)O[C@H](C1)O[C@H]([C@@H](C)O[C@H](C2)O[C@@H](CC3)C[C@@H](CC4)[C@@]3(C)[C@@H](C[C@H]([C@]3(C)[C@H](CC5)C(CO6)=CC6=O)O)[C@@H]4[C@]35O)[C@H]2O)[C@H]1O
Mol Weight - 780.945
Smiles - C[C@H]([C@H]([C@H](C1)O)O)O[C@H]1O[C@H]([C@@H](C)O[C@H](C1)O[C@H]([C@@H](C)O[C@H](C2)O[C@@H](CC3)C[C@@H](CC4)[C@@]3(C)[C@@H](C[C@H]([C@]3(C)[C@H](CC5)C(CO6)=CC6=O)O)[C@@H]4[C@]35O)[C@H]2O)[C@H]1O
| Property Value | |
| Mol Name | Digoxin |
| Molweight | 780.945 |
| Monoisotopic Mass | 780.42961 |
| Clogp | 1.8954 |
| Clogs | -5.687 |
| H Acceptors | 14 |
| H Donors | 6 |
| Total Surface Area | 538.71 |
| Relative Psa | 0.30005 |
| Polar Surface Area | 203.06 |
| Druglikeness | 3.4159 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.52727 |
| Molecular Flexibility | 0.26942 |
| Molecular Complexity | 1.0497 |
| Fragments | 1 |
| Non H Atoms | 55 |
| Non Ch Atoms | 14 |
| Electronegative Atoms | 14 |
| Stereo Centers | 21 |
| Rotatable Bonds | 7 |
| Rings Closures | 8 |
| Small Rings | 8 |
| Sp3 Atoms | 51 |
| Smiles | C[C@H]([C@H]([C@H](C1)O)O)O[C@H]1O[C@H]([C@@H](C)O[C@H](C1)O[C@H]([C@@H](C)O[C@H](C2)O[C@@H](CC3)C[C@@H](CC4)[C@@]3(C)[C@@H](C[C@H]([C@]3(C)[C@H](CC5)C(CO6)=CC6=O)O)[C@@H]4[C@]35O)[C@H]2O)[C@H]1O |
| InChIKey | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/ |
| InChI | LTMHDMANZUZIPE-QJWQGGLSSA-N |
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1 - Digoxin
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