1CA
DESOXYCORTICOSTERONE
| Created: | 2005-01-11 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 6 |
| Bond Count | 57 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | DESOXYCORTICOSTERONE |
| Synonyms | 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C21 H30 O3 |
| Molecular Weight | 330.461 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4 |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL1498 |
| PubChem | 6166 |
| ChEMBL | CHEMBL1498 |
| ChEBI | CHEBI:16973 |
| CCDC/CSD | HPENDO10 |
