Chemical : (17alpha)-17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one
Casrn : 300542-58-9 |
MolName : (17alpha)-17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one |
MolecularFormula : C23H32O2Si |
Smiles : C[C@](CC[C@@H]1[C@H]2CC3)([C@@H](CC4)[C@@H]1C=CC2=CC3=O)[C@@]4(C#C)O[Si](C)(C)C |
InChI : InChI=1S/C23H32O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,7,9,15,18-21H,8,10-14H2,2-5H3/t18-,19+,20-,21-,22+,23+/m1/s1 |
InChIK : XUMYPJFULCJTDX-AJIIZAQNSA-N |
CanonicalSyTyLFy : 343093ec86284a53 |
TotalMolweight : 368.591 |
Molweight : 368.591 |
MonoisotopicMass : 368.217157 |
CLogP : 4.9732 |
CLogS : -4.325 |
H Acceptors : 2 |
TotalSurfaceArea : 278.19 |
Relative PSA : 0.082821 |
PolarSurfaceArea : 26.3 |
Druglikeness : -46.909 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.28862 |
Molecular Complexity : 0.94068 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
StereoCenters : 6 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 17 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
2 Click to Load Molecule - (17alpha)-17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one
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