Chemical : (11beta,16beta)-9-Fluoro-11-hydroxy-21-[(methanesulfonyl)oxy]-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
Casrn : 15423-80-0 |
MolName : (11beta,16beta)-9-Fluoro-11-hydroxy-21-[(methanesulfonyl)oxy]-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate |
MolecularFormula : C26H35O8FS |
Smiles : CCC(O[C@]([C@@H](C)C1)([C@@](C)(C[C@@H]2O)[C@@H]1[C@H](CCC([C@]1(C)C=C3)=CC3=O)[C@@]12F)C(COS(C)(=O)=O)=O)=O |
InChI : InChI=1S/C26H35FO8S/c1-6-22(31)35-26(21(30)14-34-36(5,32)33)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19+,20+,23-,24-,25-,26-/m0/s1 |
InChIK : LJIXIWVFIFXMTE-QXQZYZTMSA-N |
CanonicalSyTyLFy : c202710789bcdfa5 |
TotalMolweight : 526.62 |
Molweight : 526.62 |
MonoisotopicMass : 526.203668 |
CLogP : 2.2028 |
CLogS : -4.284 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 360.74 |
Relative PSA : 0.27943 |
PolarSurfaceArea : 132.42 |
Druglikeness : 4.1598 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.41667 |
Molecula Flexibility : 0.25715 |
Molecular Complexity : 1.0467 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 8 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 23 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
2 Click to Load Molecule - (11beta,16beta)-9-Fluoro-11-hydroxy-21-[(methanesulfonyl)oxy]-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
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