HCY
Summary
| Name: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione |
| Synonyms: | CORTISOL |
| Formula: | C21 H30 O5 |
| Formal charge: | 0 |
| Formula weight: | 362.46 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione |
| OpenEye OEToolkits | 1.5.0 | (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23 |
| SMILES | CACTVS | 3.341 | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | JYGXADMDTFJGBT-VWUMJDOOSA-N |
