[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H86NO9P — CID 156994002

About [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156994002) has the molecular formula C51H86NO9P and a molecular weight of 888.22 g/mol. Its IUPAC name is [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156994002
• Molecular Formula: C51H86NO9P
• Molecular Weight: 888.22 g/mol
• Exact Mass: 887.60
• IUPAC Name: [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C51H86NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-42-50(54)58-46-49(47-60-62(56,57)59-45-44-52(3,4)5)61-51(55)43-39-41-48(53)40-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15-18,21-22,24-25,27,29,33,35,37,40,49H,6-14,19-20,23,26,28,30-32,34,36,38-39,41-47H2,1-5H3/b17-15-,18-16-,22-21-,25-24-,29-27-,35-33-,40-37+/t49-/m1/s1
• InChIKey: WJEVHYWBQHPQJL-XDSVANQDSA-N
• XLogP: 12.51
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.22
LogP ≤ 5	12.51
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)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156994002) is [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WJEVHYWBQHPQJL-XDSVANQDSA-N. The full InChI is InChI=1S/C51H86NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-42-50(54)58-46-49(47-60-62(56,57)59-45-44-52(3,4)5)61-51(55)43-39-41-48(53)40-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15-18,21-22,24-25,27,29,33,35,37,40,49H,6-14,19-20,23,26,28,30-32,34,36,38-39,41-47H2,1-5H3/b17-15-,18-16-,22-21-,25-24-,29-27-,35-33-,40-37+/t49-/m1/s1.

What are the key properties of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 888.22 g/mol, XLogP of 12.51, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156994002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).