PDN
Summary
| Name: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE |
| Synonyms: | PREDNISONE 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRIONE; 1-CORTISONE; DEHYDROCORTISONE |
| Formula: | C21 H26 O5 |
| Formal charge: | 0 |
| Formula weight: | 358.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8alpha,14beta,17alpha,20Z)-17,20,21-trihydroxypregna-1,4,20-triene-3,11-dione |
| OpenEye OEToolkits | 1.5.0 | (8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethenyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2CC4(C(C3CCC1=CC(=O)C=CC1(C)C23)CCC4(O)C(\O)=C\O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)\C(O)=C\O |
| SMILES | CACTVS | 3.341 | C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(O)=CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)O)O)CCC4=CC(=O)C=C[C@]34C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C |
| InChI | InChI | 1.03 | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,22,25-26H,3-4,6,8,10H2,1-2H3/b17-11-/t14-,15-,18+,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | WZTZVUUYKIOIRV-LMZHSBCYSA-N |
