[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H76NO7P — CID 165273811

About [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165273811) has the molecular formula C43H76NO7P and a molecular weight of 750.06 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165273811
• Molecular Formula: C43H76NO7P
• Molecular Weight: 750.06 g/mol
• Exact Mass: 749.54
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCC/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,28,30,42H,6-7,9,11-13,18-19,22,25-27,29,31-41H2,1-5H3/b10-8-,16-14-,17-15-,21-20-,24-23-,30-28-
• InChIKey: PGLZOPOYHKOBOD-NAPRHVAASA-N
• XLogP: 10.91
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.06
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165273811) is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCC/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGLZOPOYHKOBOD-NAPRHVAASA-N. The full InChI is InChI=1S/C43H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,28,30,42H,6-7,9,11-13,18-19,22,25-27,29,31-41H2,1-5H3/b10-8-,16-14-,17-15-,21-20-,24-23-,30-28-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 750.06 g/mol, XLogP of 10.91, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165273811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).