Chemical : (17beta)-3-Oxoandrost-4-en-17-yl hydrogen sulfate--N,N-diethylethanamine (1/1)
Casrn : 20997-99-3 |
MolName : (17beta)-3-Oxoandrost-4-en-17-yl hydrogen sulfate--N,N-diethylethanamine (1/1) |
MolecularFormula : C19H28O5S.C6H15N |
Smiles : CCN(CC)CC.C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(CC1)C3=CC1=O)[C@H]2OS(O)(=O)=O |
InChI : InChI=1S/C19H28O5S.C6H15N/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18;1-4-7(5-2)6-3/h11,14-17H,3-10H2,1-2H3,(H,21,22,23);4-6H2,1-3H3/t14-,15+,16+,17-,18-,19-;/m0./s1 |
InChIK : AGRILWRSYZNKSA-IQFLEYAGSA-N |
CanonicalSyTyLFy : f706b5c64eb52387 |
TotalMolweight : 469.684 |
Molweight : 368.492 |
MonoisotopicMass : 368.165745 |
CLogP : 1.8814 |
CLogS : -2.915 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 252.31 |
Relative PSA : 0.25651 |
PolarSurfaceArea : 89.05 |
Druglikeness : 0.7658 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.52 |
Molecula Flexibility : 0.20512 |
Molecular Complexity : 0.93194 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 6 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
2 Click to Load Molecule - (17beta)-3-Oxoandrost-4-en-17-yl hydrogen sulfate--N,N-diethylethanamine (1/1)
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