[(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H94NO9P — CID 156995046

About [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995046) has the molecular formula C52H94NO9P and a molecular weight of 908.30 g/mol. Its IUPAC name is [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995046
• Molecular Formula: C52H94NO9P
• Molecular Weight: 908.30 g/mol
• Exact Mass: 907.67
• IUPAC Name: [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H94NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-40-44-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)43-39-35-32-29-27-24-25-28-31-34-38-42-49(54)41-37-9-7-2/h24-25,29,31-32,34,38,42,50H,6-23,26-28,30,33,35-37,39-41,43-48H2,1-5H3/b25-24-,32-29-,34-31-,42-38+/t50-/m1/s1
• InChIKey: CBYMUUOCCOQEOL-RQGIGIFYSA-N
• XLogP: 13.58
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.30
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995046) is [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CBYMUUOCCOQEOL-RQGIGIFYSA-N. The full InChI is InChI=1S/C52H94NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-40-44-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)43-39-35-32-29-27-24-25-28-31-34-38-42-49(54)41-37-9-7-2/h24-25,29,31-32,34,38,42,50H,6-23,26-28,30,33,35-37,39-41,43-48H2,1-5H3/b25-24-,32-29-,34-31-,42-38+/t50-/m1/s1.

What are the key properties of [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 908.30 g/mol, XLogP of 13.58, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).