Chemical : (1alpha,5alpha,17beta)-17-Hydroxy-1-methylandrostan-3-one 3-(cyclopentyl)propionate
Casrn : 55779-17-4 |
MolName : (1alpha,5alpha,17beta)-17-Hydroxy-1-methylandrostan-3-one 3-(cyclopentyl)propionate |
MolecularFormula : C28H44O3 |
Smiles : C[C@@H](CC(C[C@@H]1CC2)=O)[C@]1(C)[C@@H](CC1)[C@@H]2[C@H](CC2)[C@@]1(C)[C@H]2OC(CCC1CCCC1)=O |
InChI : InChI=1S/C28H44O3/c1-18-16-21(29)17-20-9-10-22-23-11-12-25(27(23,2)15-14-24(22)28(18,20)3)31-26(30)13-8-19-6-4-5-7-19/h18-20,22-25H,4-17H2,1-3H3/t18-,20+,22-,23+,24+,25-,27+,28+/m1/s1 |
InChIK : FBGHXXFATQRKKD-XFNYEQRLSA-N |
CanonicalSyTyLFy : afc969de7463cd93 |
TotalMolweight : 428.654 |
Molweight : 428.654 |
MonoisotopicMass : 428.329045 |
CLogP : 6.2655 |
CLogS : -6.491 |
H Acceptors : 3 |
TotalSurfaceArea : 329.24 |
Relative PSA : 0.10959 |
PolarSurfaceArea : 43.37 |
Druglikeness : -4.8562 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54839 |
Molecula Flexibility : 0.28312 |
Molecular Complexity : 0.94264 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 8 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 27 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - (1alpha,5alpha,17beta)-17-Hydroxy-1-methylandrostan-3-one 3-(cyclopentyl)propionate
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