PEW

(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE

Created: 2006-07-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count127
Chiral Atom Count4
Bond Count126
Aromatic Bond Count0
2D diagram of PEW
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Chemical Component Summary

Name(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE
SynonymsDIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Systematic Name (OpenEye OEToolkits)[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate
FormulaC39 H76 Br2 N O8 P
Molecular Weight877.804
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br
InChIInChI1.03 InChI=1S/C39H76Br2NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-42)50-39(44)30-26-22-18-20-24-28-37(41)36(40)27-23-19-10-8-6-4-2/h35-37H,3-34,42H2,1-2H3,(H,45,46)/t35-,36+,37+/m1/s1
InChIKeyInChI1.03 DQMAEWCVUIFGMB-BOALQFNTSA-N

Related Resource References

Resource NameReference
PubChem 16040251