[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H80NO9P — CID 156994758

About [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156994758) has the molecular formula C50H80NO9P and a molecular weight of 870.16 g/mol. Its IUPAC name is [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156994758
• Molecular Formula: C50H80NO9P
• Molecular Weight: 870.16 g/mol
• Exact Mass: 869.56
• IUPAC Name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H80NO9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-36-39-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-38-35-32-29-26-23-21-18-19-22-25-28-31-34-37-40-47(2)52/h7-8,10-11,13-14,16-17,19,21-24,27-29,31-33,36,47-48,52H,6,9,12,15,18,20,25-26,30,34-35,37-46H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,22-19-,23-21-,27-24-,31-28-,32-29-,36-33-/t47-,48-/m1/s1
• InChIKey: QHNWGCOUOXUZPG-NYTGGLLJSA-N
• XLogP: 11.24
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.16
LogP ≤ 5	11.24
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)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156994758) is [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QHNWGCOUOXUZPG-NYTGGLLJSA-N. The full InChI is InChI=1S/C50H80NO9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-36-39-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-38-35-32-29-26-23-21-18-19-22-25-28-31-34-37-40-47(2)52/h7-8,10-11,13-14,16-17,19,21-24,27-29,31-33,36,47-48,52H,6,9,12,15,18,20,25-26,30,34-35,37-46H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,22-19-,23-21-,27-24-,31-28-,32-29-,36-33-/t47-,48-/m1/s1.

What are the key properties of [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 870.16 g/mol, XLogP of 11.24, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156994758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).