Chemical : Dipotassium cholestan-3-yl phosphate
Casrn : 65252-68-8 |
MolName : Dipotassium cholestan-3-yl phosphate |
MolecularFormula : K.K.C27H47O4P |
Smiles : CC(C)CCC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(CC2)[C@@H]1C[C@@H]2OP([O-])([O-])=O.[K+].[K+] |
InChI : InChI=1S/C27H49O4P.2K/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;;/h18-25H,6-17H2,1-5H3,(H2,28,29,30);;/q;2*+1/p-2/t19-,20+,21-,22-,23+,24+,25+,26+,27-;;/m1../s1 |
InChIK : CVFCNTRTALXUDG-AOMRHPMDSA-L |
CanonicalSyTyLFy : d346cbe497b86e67 |
TotalMolweight : 544.836 |
Molweight : 466.64 |
MonoisotopicMass : 466.321197 |
CLogP : 1.548 |
CLogS : -4.923 |
H Acceptors : 4 |
TotalSurfaceArea : 355.57 |
Relative PSA : 0.15631 |
PolarSurfaceArea : 82.23 |
Druglikeness : -23.355 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.31581 |
Molecular Complexity : 0.9224 |
Fragments : 3 |
Non HAtoms : 32 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 9 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 31 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |