Chemical : (17alpha)-Estra-3,5-diene-3,17-diyl diacetate
Casrn : 4999-76-2 |
MolName : (17alpha)-Estra-3,5-diene-3,17-diyl diacetate |
MolecularFormula : C22H30O4 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H]3[C@H]1[C@@H](CCC(OC(C)=O)=C1)C1=CC3)[C@@H]2OC(C)=O |
InChI : InChI=1S/C22H30O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h4,12,17-21H,5-11H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1 |
InChIK : GAIRDOKUNQTVPZ-GUCLMQHLSA-N |
CanonicalSyTyLFy : dc940684c026c450 |
TotalMolweight : 358.476 |
Molweight : 358.476 |
MonoisotopicMass : 358.21441 |
CLogP : 4.0671 |
CLogS : -4.755 |
H Acceptors : 4 |
TotalSurfaceArea : 270.43 |
Relative PSA : 0.1704 |
PolarSurfaceArea : 52.6 |
Druglikeness : 0.2247 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57692 |
Molecula Flexibility : 0.17975 |
Molecular Complexity : 0.91714 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 6 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 18 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |