9alpha-Fluoro-6alpha-methylprednisolone 21-acetate
PubChem CID: 247935
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| Compound Synonyms | 432-33-7, 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate, WGW384PW2A, NSC 63549, UNII-WGW384PW2A, 6alpha-Methyl-9alpha-fluoroprednisolone 21-acetate, CHEBI:34519, NSC-63549, 9-Fluoro-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate, NSC63549, MLS002693439, Prednisolone, acetate, CHEMBL1990679, DTXSID201128803, [2-[(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate, NCI60_011830, Q27116128, PREDNISOLONE,9-FLUORO-6.ALPHA.-METHYL-,ACETATE, 6.ALPHA.-METHYL-9.ALPHA.-FLUOROPREDNISOLONE 21-ACETATE, 6.ALPHA.-METHYL-9.ALPHA.-FLUOROPREDNISOLONE-21-ACETATE, 9.ALPHA.-FLUORO-6.ALPHA.-METHYLPREDNISOLONE 21-ACETATE, Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-6.alpha.-methyl-, 21-acetate, (6I+/-,11I(2))-21-(Acetyloxy)-9-fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione, PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-9-FLUORO-11,17-DIHYDROXY-6-METHYL-, (6.ALPHA.,11.BETA.)- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [2-[(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H31FO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYVZRGYRHWSJFB-OOACPSMNSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.207 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.283 |
| Compound Name | 9alpha-Fluoro-6alpha-methylprednisolone 21-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.479524800000001 |
| Inchi | InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all