AS4
Summary
| Name: | ALDOSTERONE |
| Synonyms: | (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL |
| Formula: | C21 H28 O5 |
| Formal charge: | 0 |
| Formula weight: | 360.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al |
| OpenEye OEToolkits | 1.5.0 | (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O |
| SMILES | CACTVS | 3.341 | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O |
| 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@@H]4C(=O)CO)C=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | PQSUYGKTWSAVDQ-ZVIOFETBSA-N |
