DTX
Summary
| Name: | DIGITOXIGENIN |
| Synonyms: | 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE |
| Formula: | C23 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 374.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide |
| OpenEye OEToolkits | 1.5.0 | 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5 |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
