[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H86NO8P — CID 156997014

About [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997014) has the molecular formula C46H86NO8P and a molecular weight of 812.17 g/mol. Its IUPAC name is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997014
• Molecular Formula: C46H86NO8P
• Molecular Weight: 812.17 g/mol
• Exact Mass: 811.61
• IUPAC Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-37-44(48)36-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h23,25,29,31,33-34,36,40,44-45,48H,6-22,24,26-28,30,32,35,37-39,41-43H2,1-5H3/b25-23+,31-29+,36-33+,40-34+/t44?,45-/m1/s1
• InChIKey: OPFXBORSQPQULW-DFGLKKSWSA-N
• XLogP: 11.85
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.17
LogP ≤ 5	11.85
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997014) is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OPFXBORSQPQULW-DFGLKKSWSA-N. The full InChI is InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-37-44(48)36-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h23,25,29,31,33-34,36,40,44-45,48H,6-22,24,26-28,30,32,35,37-39,41-43H2,1-5H3/b25-23+,31-29+,36-33+,40-34+/t44?,45-/m1/s1.

What are the key properties of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 812.17 g/mol, XLogP of 11.85, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).