XRD
Summary
| Name: | Clobetasol propionate |
| Synonyms: | (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate |
| Formula: | C25 H32 Cl F O5 |
| Formal charge: | 0 |
| Formula weight: | 466.97 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate |
| OpenEye OEToolkits | 2.0.7 | [(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-17-(2-chloranylethanoyl)-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | CBGUOGMQLZIXBE-XGQKBEPLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl |
| SMILES | CACTVS | 3.385 | CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl |
