Chemical : (2R)-2-{[(4S)-Hexadec-1-en-4-yl]amino}-4-phenylbut-3-en-1-ol
Casrn : 652539-06-5 |
MolName : (2R)-2-{[(4S)-Hexadec-1-en-4-yl]amino}-4-phenylbut-3-en-1-ol |
MolecularFormula : C26H43NO |
Smiles : CCCCCCCCCCCC[C@@H](CC=C)N[C@@H](CO)C=Cc1ccccc1 |
InChI : InChI=1S/C26H43NO/c1-3-5-6-7-8-9-10-11-12-16-20-25(17-4-2)27-26(23-28)22-21-24-18-14-13-15-19-24/h4,13-15,18-19,21-22,25-28H,2-3,5-12,16-17,20,23H2,1H3/t25-,26-/m1/s1 |
InChIK : PGHJKAPITZDYGL-CLJLJLNGSA-N |
CanonicalSyTyLFy : d3b9ae2bd7c3b0bf |
TotalMolweight : 385.633 |
Molweight : 385.633 |
MonoisotopicMass : 385.334464 |
CLogP : 7.6971 |
CLogS : -6.007 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 358.25 |
Relative PSA : 0.068555 |
PolarSurfaceArea : 32.26 |
Druglikeness : -19.605 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.55825 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 18 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |