[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H86NO9P — CID 156993828

About [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993828) has the molecular formula C50H86NO9P and a molecular weight of 876.21 g/mol. Its IUPAC name is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993828
• Molecular Formula: C50H86NO9P
• Molecular Weight: 876.21 g/mol
• Exact Mass: 875.60
• IUPAC Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C50H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-37-34-31-28-25-23-22-24-27-30-33-36-40-47(52)39-9-7-2/h9,12-13,15-16,22-23,27-28,30-31,33,36,39,47-48,52H,6-8,10-11,14,17-21,24-26,29,32,34-35,37-38,40-46H2,1-5H3/b13-12-,16-15-,23-22-,30-27-,31-28-,36-33+,39-9-/t47?,48-/m1/s1
• InChIKey: HSVXFWDPGKRRFH-TXOUJQABSA-N
• XLogP: 11.92
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.21
LogP ≤ 5	11.92
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)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993828) is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HSVXFWDPGKRRFH-TXOUJQABSA-N. The full InChI is InChI=1S/C50H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-37-34-31-28-25-23-22-24-27-30-33-36-40-47(52)39-9-7-2/h9,12-13,15-16,22-23,27-28,30-31,33,36,39,47-48,52H,6-8,10-11,14,17-21,24-26,29,32,34-35,37-38,40-46H2,1-5H3/b13-12-,16-15-,23-22-,30-27-,31-28-,36-33+,39-9-/t47?,48-/m1/s1.

What are the key properties of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 876.21 g/mol, XLogP of 11.92, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).