EY4
Summary
| Name: | (3a,5a)-3-Hydroxypregnane-11,20-dione |
| Synonyms: | alphaxalone |
| Formula: | C21 H32 O3 |
| Formal charge: | 0 |
| Formula weight: | 332.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,5alpha,8alpha,9beta,10alpha)-3-hydroxypregnane-11,20-dione |
| OpenEye OEToolkits | 2.0.6 | (3~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C32(C4C(CC1(C(CCC1C4CCC2CC(CC3)O)C(=O)C)C)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | DUHUCHOQIDJXAT-OLVMNOGESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C |
| SMILES | CACTVS | 3.385 | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C |
