[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H88NO9P — CID 156993734

About [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993734) has the molecular formula C50H88NO9P and a molecular weight of 878.23 g/mol. Its IUPAC name is [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993734
• Molecular Formula: C50H88NO9P
• Molecular Weight: 878.23 g/mol
• Exact Mass: 877.62
• IUPAC Name: [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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@@H](O)CCCCC
• InChI: InChI=1S/C50H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-31-28-25-22-23-26-29-32-36-40-47(52)39-35-9-7-2/h12-13,15-16,22-23,28-29,31-32,36,40,47-48,52H,6-11,14,17-21,24-27,30,33-35,37-39,41-46H2,1-5H3/b13-12-,16-15-,23-22-,31-28-,32-29-,40-36+/t47-,48+/m0/s1
• InChIKey: OYXPMSVCFXVBNE-ZANXLAQYSA-N
• XLogP: 12.14
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.23
LogP ≤ 5	12.14
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993734) is [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OYXPMSVCFXVBNE-ZANXLAQYSA-N. The full InChI is InChI=1S/C50H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-31-28-25-22-23-26-29-32-36-40-47(52)39-35-9-7-2/h12-13,15-16,22-23,28-29,31-32,36,40,47-48,52H,6-11,14,17-21,24-27,30,33-35,37-39,41-46H2,1-5H3/b13-12-,16-15-,23-22-,31-28-,32-29-,40-36+/t47-,48+/m0/s1.

What are the key properties of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 878.23 g/mol, XLogP of 12.14, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).