Chemical : (17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl acetate
Casrn : 5779-47-5 |
MolName : (17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl acetate |
MolecularFormula : C22H26O3 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1OC(C)=O)[C@@]2(C#C)O |
InChI : InChI=1S/C22H26O3/c1-4-22(24)12-10-20-19-7-5-15-13-16(25-14(2)23)6-8-17(15)18(19)9-11-21(20,22)3/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3/t18-,19+,20+,21+,22+/m1/s1 |
InChIK : WHONTIANOSNSAH-FXTUREPZSA-N |
CanonicalSyTyLFy : 274044fcca126111 |
TotalMolweight : 338.445 |
Molweight : 338.445 |
MonoisotopicMass : 338.188195 |
CLogP : 4.1279 |
CLogS : -5.049 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 256.07 |
Relative PSA : 0.14113 |
PolarSurfaceArea : 46.53 |
Druglikeness : 0.61461 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56 |
Molecula Flexibility : 0.16902 |
Molecular Complexity : 0.92811 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
2 Click to Load Molecule - (17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl acetate
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