PLX

(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL

Created: 2005-10-18
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count141
Chiral Atom Count4
Bond Count140
Aromatic Bond Count0
2D diagram of PLX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL
Systematic Name (OpenEye OEToolkits)2-[hydroxy-[(2R)-3-[(1S)-1-hydroxyhexadecoxy]-2-[(1S)-1-hydroxyoctadecoxy]propoxy]phosphoryl]oxyethyl-trimethyl-azanium
FormulaC42 H89 N O8 P
Molecular Weight767.132
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
SMILESCACTVS3.341CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C
InChIInChI1.03 InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/p+1/t40-,41+,42+/m1/s1
InChIKeyInChI1.03 YVNJQRQLQPWVSQ-IWSHAHEXSA-O

Related Resource References

Resource NameReference
PubChem 49867511