Chemical : (17xi)-17-hydroxy-3-oxopregn-4-en-20-yn-19-yl acetate
Casrn : 876-37-9 |
MolName : (17xi)-17-hydroxy-3-oxopregn-4-en-20-yn-19-yl acetate |
MolecularFormula : C23H30O4 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](COC(C)=O)(CC1)C3=CC1=O)C2(C#C)O |
InChI : InChI=1S/C23H30O4/c1-4-23(26)12-9-19-18-6-5-16-13-17(25)7-11-22(16,14-27-15(2)24)20(18)8-10-21(19,23)3/h1,13,18-20,26H,5-12,14H2,2-3H3/t18-,19+,20+,21+,22-,23?/m1/s1 |
InChIK : OEPHKFCKGBCXMV-WXHSQHESSA-N |
CanonicalSyTyLFy : 68dfb85b0cf8108d |
TotalMolweight : 370.487 |
Molweight : 370.487 |
MonoisotopicMass : 370.21441 |
CLogP : 2.973 |
CLogS : -4.397 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 276.96 |
Relative PSA : 0.17757 |
PolarSurfaceArea : 63.6 |
Druglikeness : 2.2747 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.24924 |
Molecular Complexity : 0.96327 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 6 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |