[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H100NO8P — CID 134757625

About [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134757625) has the molecular formula C56H100NO8P and a molecular weight of 946.39 g/mol. Its IUPAC name is [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134757625
• Molecular Formula: C56H100NO8P
• Molecular Weight: 946.39 g/mol
• Exact Mass: 945.72
• IUPAC Name: [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C56H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,33,37,39,43,45,54H,6-8,10,12-14,16,18-20,22,24-29,31-32,34-36,38,40-42,44,46-53H2,1-5H3/b11-9+,17-15+,23-21+,33-30+,39-37+,45-43+/t54-/m1/s1
• InChIKey: PEIWTAXDBPBASN-PENDFQNTSA-N
• XLogP: 15.51
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.39
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134757625) is [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PEIWTAXDBPBASN-PENDFQNTSA-N. The full InChI is InChI=1S/C56H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,33,37,39,43,45,54H,6-8,10,12-14,16,18-20,22,24-29,31-32,34-36,38,40-42,44,46-53H2,1-5H3/b11-9+,17-15+,23-21+,33-30+,39-37+,45-43+/t54-/m1/s1.

What are the key properties of [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 946.39 g/mol, XLogP of 15.51, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134757625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).