Chemical : (11beta,16alpha)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4,14-trien-21-yl acetate
Casrn : 131918-74-6 |
MolName : (11beta,16alpha)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4,14-trien-21-yl acetate |
MolecularFormula : C23H27O7F |
Smiles : C[C@@](C[C@@H]([C@@]([C@H]1CC2)([C@@](C)(C=C3)C2=CC3=O)F)O)([C@]2(C(COC(C)=O)=O)O)C1=C[C@H]2O |
InChI : InChI=1S/C23H27FO7/c1-12(25)31-11-19(29)23(30)17(27)9-16-15-5-4-13-8-14(26)6-7-20(13,2)22(15,24)18(28)10-21(16,23)3/h6-9,15,17-18,27-28,30H,4-5,10-11H2,1-3H3/t15-,17-,18-,20-,21-,22-,23-/m0/s1 |
InChIK : LJUAAETUARKTIV-CRLJOEMKSA-N |
CanonicalSyTyLFy : 77f700f7296226db |
TotalMolweight : 434.458 |
Molweight : 434.458 |
MonoisotopicMass : 434.174083 |
CLogP : 0.5471 |
CLogS : -2.837 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 295.03 |
Relative PSA : 0.2997 |
PolarSurfaceArea : 121.13 |
Druglikeness : 3.3767 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.19717 |
Molecular Complexity : 1.0485 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 7 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 18 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
2 Click to Load Molecule - (11beta,16alpha)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4,14-trien-21-yl acetate
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