Chemical : (11beta,16alpha,17Z)-9-Fluoro-11,20-dihydroxy-16-methyl-3-oxopregna-1,4,17-trien-21-al
Casrn : 6762-51-2 |
MolName : (11beta,16alpha,17Z)-9-Fluoro-11,20-dihydroxy-16-methyl-3-oxopregna-1,4,17-trien-21-al |
MolecularFormula : C22H27O4F |
Smiles : C[C@H](C[C@@H]([C@H](CCC([C@]1(C)C=C2)=CC2=O)[C@@]11F)[C@]2(C)C[C@@H]1O)/C2=C(\C=O)/O |
InChI : InChI=1S/C22H27FO4/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/h6-7,9,11-12,15-16,18,26-27H,4-5,8,10H2,1-3H3/t12-,15-,16+,18-,20-,21-,22-/m0/s1 |
InChIK : TYYMPHSFTLTHRI-KCQNDTOQSA-N |
CanonicalSyTyLFy : 614718e8fb79dc88 |
TotalMolweight : 374.45 |
Molweight : 374.45 |
MonoisotopicMass : 374.189338 |
CLogP : 2.6929 |
CLogS : -3.93 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 263.02 |
Relative PSA : 0.19877 |
PolarSurfaceArea : 74.6 |
Druglikeness : -1.4803 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48148 |
Molecula Flexibility : 0.20258 |
Molecular Complexity : 1.0024 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 7 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 16 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
2 Click to Load Molecule - (11beta,16alpha,17Z)-9-Fluoro-11,20-dihydroxy-16-methyl-3-oxopregna-1,4,17-trien-21-al
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