Chemical : (11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methyl(4,6,6,21,21-~2~H_5_)pregna-1,4-diene-3,20-dione
Casrn : 358731-91-6 |
MolName : (11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methyl(4,6,6,21,21-~2~H_5_)pregna-1,4-diene-3,20-dione |
MolecularFormula : C22H24O5D5F |
Smiles : [2H]C([2H])(C([C@@]([C@H](C)C1)([C@@](C)(C[C@@H]2O)[C@@H]1[C@H](CC([2H])([2H])C([C@]1(C)C=C3)=C([2H])C3=O)[C@@]12F)O)=O)O |
InChI : InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,17-,19-,20-,21-,22-/m0/s1/i4D2,9D,11D2 |
InChIK : UREBDLICKHMUKA-OOILAZRTSA-N |
CanonicalSyTyLFy : 32e54928f8ea1ebf |
TotalMolweight : 397.496 |
Molweight : 397.496 |
MonoisotopicMass : 397.230778 |
CLogP : 1.2884 |
CLogS : -3.25 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 268.83 |
Relative PSA : 0.2432 |
PolarSurfaceArea : 94.83 |
Druglikeness : 3.1641 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.39394 |
Molecula Flexibility : 0.17378 |
Molecular Complexity : 1.0721 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 11 |
Electronegative Atoms : 6 |
StereoCenters : 8 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
2 Click to Load Molecule - (11beta,16alpha)-9-Fluoro-11,17,21-trihydroxy-16-methyl(4,6,6,21,21-~2~H_5_)pregna-1,4-diene-3,20-dione
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