[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H92NO8P — CID 134756982

About [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134756982) has the molecular formula C51H92NO8P and a molecular weight of 878.27 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134756982
• Molecular Formula: C51H92NO8P
• Molecular Weight: 878.27 g/mol
• Exact Mass: 877.66
• IUPAC Name: [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C51H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32,36,38,49H,6-8,10,12-14,16,18-20,22,24-29,31,33-35,37,39-48H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,38-36+/t49-/m1/s1
• InChIKey: OYWLFUCXCAHDFB-LYFVFUBCSA-N
• XLogP: 13.78
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.27
LogP ≤ 5	13.78
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-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134756982) is [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OYWLFUCXCAHDFB-LYFVFUBCSA-N. The full InChI is InChI=1S/C51H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32,36,38,49H,6-8,10,12-14,16,18-20,22,24-29,31,33-35,37,39-48H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,38-36+/t49-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 878.27 g/mol, XLogP of 13.78, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134756982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).