1CA
Summary
| Name: | DESOXYCORTICOSTERONE |
| Synonyms: | 4-PREGNEN-21-OL-3,20-DIONE DOC; 21-HYDROXYPROGESTERONE |
| Formula: | C21 H30 O3 |
| Formal charge: | 0 |
| Formula weight: | 330.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (14beta)-21-hydroxypregn-4-ene-3,20-dione |
| OpenEye OEToolkits | 1.5.0 | (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C |
| InChI | InChI | 1.03 | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
