Chemical : (17alpha)-6-(Benzenesulfonyl)-3-methoxyestra-1,3,5(10),6-tetraen-17-yl acetate
Casrn : 153004-08-1 |
MolName : (17alpha)-6-(Benzenesulfonyl)-3-methoxyestra-1,3,5(10),6-tetraen-17-yl acetate |
MolecularFormula : C27H30O5S |
Smiles : C[C@](CC[C@@H]1c(cc2)c3cc2OC)([C@@H](CC2)[C@@H]1C=C3S(c1ccccc1)(=O)=O)[C@@H]2OC(C)=O |
InChI : InChI=1S/C27H30O5S/c1-17(28)32-26-12-11-24-22-16-25(33(29,30)19-7-5-4-6-8-19)23-15-18(31-3)9-10-20(23)21(22)13-14-27(24,26)2/h4-10,15-16,21-22,24,26H,11-14H2,1-3H3/t21-,22-,24-,26-,27-/m0/s1 |
InChIK : DSDJVRLMXSLPID-KVVMQPAJSA-N |
CanonicalSyTyLFy : 2214055da219218d |
TotalMolweight : 466.596 |
Molweight : 466.596 |
MonoisotopicMass : 466.181395 |
CLogP : 5.0323 |
CLogS : -4.908 |
H Acceptors : 5 |
TotalSurfaceArea : 335.79 |
Relative PSA : 0.18351 |
PolarSurfaceArea : 78.05 |
Druglikeness : -7.0088 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42424 |
Molecula Flexibility : 0.29173 |
Molecular Complexity : 0.97661 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 5 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 15 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
2 Click to Load Molecule - (17alpha)-6-(Benzenesulfonyl)-3-methoxyestra-1,3,5(10),6-tetraen-17-yl acetate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|