Chemical : (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl hexanoate
Casrn : 71764-18-6 |
MolName : (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl hexanoate |
MolecularFormula : C24H34O3 |
Smiles : CCCCCC(O[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2c(cc2)c1cc2O)=O |
InChI : InChI=1S/C24H34O3/c1-3-4-5-6-23(26)27-22-12-11-21-20-9-7-16-15-17(25)8-10-18(16)19(20)13-14-24(21,22)2/h8,10,15,19-22,25H,3-7,9,11-14H2,1-2H3/t19-,20+,21+,22-,24-/m0/s1 |
InChIK : GHLGEOXVTQTIBD-LKZRYDKBSA-N |
CanonicalSyTyLFy : 493971fe9f77f77 |
TotalMolweight : 370.531 |
Molweight : 370.531 |
MonoisotopicMass : 370.250795 |
CLogP : 6.1788 |
CLogS : -5.51 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 289.39 |
Relative PSA : 0.12488 |
PolarSurfaceArea : 46.53 |
Druglikeness : -15.168 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.62963 |
Molecula Flexibility : 0.25246 |
Molecular Complexity : 0.9009 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 5 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 19 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |