[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H82NO8P — CID 156997056

About [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997056) has the molecular formula C46H82NO8P and a molecular weight of 808.13 g/mol. Its IUPAC name is [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997056
• Molecular Formula: C46H82NO8P
• Molecular Weight: 808.13 g/mol
• Exact Mass: 807.58
• IUPAC Name: [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-31-28-25-22-19-18-21-24-27-30-33-37-44(48)36-9-7-2/h13-14,18-19,24-25,27-28,33,35,37,40,44-45,48H,6-12,15-17,20-23,26,29-32,34,36,38-39,41-43H2,1-5H3/b14-13-,19-18-,27-24-,28-25-,37-33-,40-35+/t44-,45+/m0/s1
• InChIKey: KFVBCADPJBOXNG-QETYCBJXSA-N
• XLogP: 11.40
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.13
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997056) is [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KFVBCADPJBOXNG-QETYCBJXSA-N. The full InChI is InChI=1S/C46H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-31-28-25-22-19-18-21-24-27-30-33-37-44(48)36-9-7-2/h13-14,18-19,24-25,27-28,33,35,37,40,44-45,48H,6-12,15-17,20-23,26,29-32,34,36,38-39,41-43H2,1-5H3/b14-13-,19-18-,27-24-,28-25-,37-33-,40-35+/t44-,45+/m0/s1.

What are the key properties of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 808.13 g/mol, XLogP of 11.40, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).