Chemical : (11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16-methylpregn-4-ene-3,20-dione
Casrn : 432-54-2 |
MolName : (11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16-methylpregn-4-ene-3,20-dione |
MolecularFormula : C22H31O4F |
Smiles : C[C@H](C[C@@H]([C@H](CCC([C@]1(C)CC2)=CC2=O)[C@@]11F)[C@]2(C)C[C@@H]1O)[C@@H]2C(CO)=O |
InChI : InChI=1S/C22H31FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h9,12,15-16,18-19,24,27H,4-8,10-11H2,1-3H3/t12-,15-,16+,18-,19-,20-,21-,22-/m0/s1 |
InChIK : GROORMIERUNSSM-NPFJHFETSA-N |
CanonicalSyTyLFy : 28eb89c5320646b |
TotalMolweight : 378.482 |
Molweight : 378.482 |
MonoisotopicMass : 378.220638 |
CLogP : 2.3872 |
CLogS : -3.928 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 265.59 |
Relative PSA : 0.19684 |
PolarSurfaceArea : 74.6 |
Druglikeness : 0.93988 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48148 |
Molecula Flexibility : 0.22451 |
Molecular Complexity : 0.99049 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 8 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 20 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
2 Click to Load Molecule - (11beta,16alpha)-9-Fluoro-11,21-dihydroxy-16-methylpregn-4-ene-3,20-dione
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