[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H90NO7P — CID 134720609

About [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134720609) has the molecular formula C50H90NO7P and a molecular weight of 848.24 g/mol. Its IUPAC name is [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134720609
• Molecular Formula: C50H90NO7P
• Molecular Weight: 848.24 g/mol
• Exact Mass: 847.65
• IUPAC Name: [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,37,39,42,45,49H,6-13,15,17-19,21,23-25,28-30,32,34-36,38,40-41,43-44,46-48H2,1-5H3/b16-14+,22-20+,27-26+,33-31+,39-37+,45-42+/t49-/m1/s1
• InChIKey: BECAYBSIJHRXNZ-PKRUSYLUSA-N
• XLogP: 13.99
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134720609) is [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BECAYBSIJHRXNZ-PKRUSYLUSA-N. The full InChI is InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,37,39,42,45,49H,6-13,15,17-19,21,23-25,28-30,32,34-36,38,40-41,43-44,46-48H2,1-5H3/b16-14+,22-20+,27-26+,33-31+,39-37+,45-42+/t49-/m1/s1.

What are the key properties of [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 848.24 g/mol, XLogP of 13.99, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134720609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).