[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H84NO9P — CID 156994144

About [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156994144) has the molecular formula C50H84NO9P and a molecular weight of 874.19 g/mol. Its IUPAC name is [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156994144
• Molecular Formula: C50H84NO9P
• Molecular Weight: 874.19 g/mol
• Exact Mass: 873.59
• IUPAC Name: [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC
• InChI: InChI=1S/C50H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-35-32-29-26-23-22-24-27-30-33-36-40-47(52)39-9-7-2/h12-13,15-16,18-19,21-23,25,27,29-30,32,36,40,47-48,52H,6-11,14,17,20,24,26,28,31,33-35,37-39,41-46H2,1-5H3/b13-12-,16-15-,19-18-,23-22-,25-21-,30-27-,32-29-,40-36-/t47-,48-/m1/s1
• InChIKey: IKXOHCQZPCIYEO-KZMCASFRSA-N
• XLogP: 11.69
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.19
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156994144) is [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC.

What is the InChIKey of [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IKXOHCQZPCIYEO-KZMCASFRSA-N. The full InChI is InChI=1S/C50H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-35-32-29-26-23-22-24-27-30-33-36-40-47(52)39-9-7-2/h12-13,15-16,18-19,21-23,25,27,29-30,32,36,40,47-48,52H,6-11,14,17,20,24,26,28,31,33-35,37-39,41-46H2,1-5H3/b13-12-,16-15-,19-18-,23-22-,25-21-,30-27-,32-29-,40-36-/t47-,48-/m1/s1.

What are the key properties of [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 874.19 g/mol, XLogP of 11.69, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156994144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).