Chemical : (2R)-2,3-Bis{[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
Casrn : 99296-78-3 |
MolName : (2R)-2,3-Bis{[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate |
MolecularFormula : C48H76NO8P |
Smiles : CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)OC(CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)=O |
InChI : InChI=1S/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,46H,6-7,12-13,18-19,24-25,30-31,36-45H2 |
InChIK : WAIHGVAZVKEQGR-YACUFSJGSA-N |
CanonicalSyTyLFy : 49d43f6edf65da95 |
TotalMolweight : 826.104 |
Molweight : 826.104 |
MonoisotopicMass : 825.530856 |
CLogP : 7.0723 |
CLogS : -6.234 |
H Acceptors : 9 |
TotalSurfaceArea : 740.18 |
Relative PSA : 0.12127 |
PolarSurfaceArea : 121 |
Druglikeness : -50.696 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.75862 |
Molecula Flexibility : 0.68708 |
Molecular Complexity : 0.70075 |
Fragments : 1 |
Non HAtoms : 58 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 2 |
Rotatable Bond : 38 |
Sp3Atoms : 33 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
2 Click to Load Molecule - (2R)-2,3-Bis{[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|