Chemical Name - Digitonin
Mol Weight - 1229.32
Smiles - C[C@@H]([C@@H]([C@H]([C@H]1O)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[
Mol Weight - 1229.32
Smiles - C[C@@H]([C@@H]([C@H]([C@H]1O)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[
| Property Value | |
| Mol Name | Digitonin |
| Molweight | 1229.32 |
| Monoisotopic Mass | 1228.57244 |
| Clogp | -5.3018 |
| Clogs | -3.674 |
| H Acceptors | 29 |
| H Donors | 17 |
| Total Surface Area | 803.36 |
| Relative Psa | 0.42658 |
| Polar Surface Area | 454.67 |
| Druglikeness | -15.218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.38824 |
| Molecular Flexibility | 0.2571 |
| Molecular Complexity | 1.1405 |
| Fragments | 1 |
| Non H Atoms | 85 |
| Non Ch Atoms | 29 |
| Electronegative Atoms | 29 |
| Stereo Centers | 38 |
| Rotatable Bonds | 14 |
| Rings Closures | 11 |
| Small Rings | 11 |
| Sp3 Atoms | 85 |
| Smiles | C[C@@H]([C@@H]([C@H]([C@H]1O)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[ |
| InChIKey | InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40( |
| InChI | UVYVLBIGDKGWPX-ISJCWBGQSA-N |
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1 - Digitonin
2 - Digitonin
1 - Digitonin
2 - Digitonin
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