[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H108NO8P — CID 134765099

IUPAC[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,54H,6-32,34,36-40,42,44-53H2,1-5H3/b35-33+,43-41+/t54-/m1/s1
InChIKeyRTIIMWCCSWXRPU-BLPTUOALSA-N
MW954.45 g/mol
LogP16.41
Rot. Bonds52

About [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134765099) has the molecular formula C56H108NO8P and a molecular weight of 954.45 g/mol. Its IUPAC name is [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134765099
Molecular FormulaC56H108NO8P
Molecular Weight954.45 g/mol
Exact Mass953.78
IUPAC Name[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,54H,6-32,34,36-40,42,44-53H2,1-5H3/b35-33+,43-41+/t54-/m1/s1
InChIKeyRTIIMWCCSWXRPU-BLPTUOALSA-N
XLogP16.41
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.45
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134759053
[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737157
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134728284
[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134754584
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737659
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763389
[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134765099) is [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RTIIMWCCSWXRPU-BLPTUOALSA-N. The full InChI is InChI=1S/C56H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,54H,6-32,34,36-40,42,44-53H2,1-5H3/b35-33+,43-41+/t54-/m1/s1.
What are the key properties of [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 954.45 g/mol, XLogP of 16.41, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134765099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).