ZK5
Summary
| Name: | 9ALPHA-FLUOROCORTISOL |
| Formula: | C21 H29 F O5 |
| Formal charge: | 0 |
| Formula weight: | 380.45 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (11alpha)-9-fluoro-11,17,21-trihydroxypregn-4-ene-3,20-dione |
| OpenEye OEToolkits | 1.5.0 | (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)CC1)CCC4C2CC3)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO |
| SMILES | CACTVS | 3.341 | C[C]12C[CH](O)[C]3(F)[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[C]2(O)C(=O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F |
| InChI | InChI | 1.03 | InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | AAXVEMMRQDVLJB-BULBTXNYSA-N |
