Chemical : (2R,10R)-2-(Acetyloxy)nonadecan-10-yl naphthalene-2-carboxylate
Casrn : 825623-09-4 |
MolName : (2R,10R)-2-(Acetyloxy)nonadecan-10-yl naphthalene-2-carboxylate |
MolecularFormula : C32H48O4 |
Smiles : CCCCCCCCC[C@H](CCCCCCC[C@@H](C)OC(C)=O)OC(c1cc2ccccc2cc1)=O |
InChI : InChI=1S/C32H48O4/c1-4-5-6-7-8-11-14-21-31(22-15-12-9-10-13-18-26(2)35-27(3)33)36-32(34)30-24-23-28-19-16-17-20-29(28)25-30/h16-17,19-20,23-26,31H,4-15,18,21-22H2,1-3H3/t26-,31-/m1/s1 |
InChIK : AYMHHXOKIPHYSI-MXBOTTGLSA-N |
CanonicalSyTyLFy : 811fed43e5458450 |
TotalMolweight : 496.729 |
Molweight : 496.729 |
MonoisotopicMass : 496.35526 |
CLogP : 10.266 |
CLogS : -8.372 |
H Acceptors : 4 |
TotalSurfaceArea : 431.54 |
Relative PSA : 0.10678 |
PolarSurfaceArea : 52.6 |
Druglikeness : -18.488 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.45333 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 21 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 22 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |