TUA
Summary
| Name: | prednisolone |
| Synonyms: | (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione |
| Formula: | C21 H28 O5 |
| Formal charge: | 0 |
| Formula weight: | 360.444 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione |
| OpenEye OEToolkits | 2.0.7 | (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | OIGNJSKKLXVSLS-VWUMJDOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO |
| SMILES | CACTVS | 3.385 | C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O |
