[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H76NO10P — CID 156989086

About [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989086) has the molecular formula C42H76NO10P and a molecular weight of 786.04 g/mol. Its IUPAC name is [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989086
• Molecular Formula: C42H76NO10P
• Molecular Weight: 786.04 g/mol
• Exact Mass: 785.52
• IUPAC Name: [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C42H76NO10P/c1-6-8-10-11-12-13-14-15-19-22-26-32-41(46)50-36-40(37-52-54(48,49)51-35-34-43(3,4)5)53-42(47)33-27-31-39(45)30-25-21-18-16-17-20-24-29-38(44)28-23-9-7-2/h17-18,20-21,24-25,29-30,38-40,44-45H,6-16,19,22-23,26-28,31-37H2,1-5H3/b20-17-,21-18-,29-24+,30-25+/t38-,39-,40-/m1/s1
• InChIKey: UKENKGCGGZYBLG-YYFNKUDNSA-N
• XLogP: 8.44
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.04
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989086) is [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UKENKGCGGZYBLG-YYFNKUDNSA-N. The full InChI is InChI=1S/C42H76NO10P/c1-6-8-10-11-12-13-14-15-19-22-26-32-41(46)50-36-40(37-52-54(48,49)51-35-34-43(3,4)5)53-42(47)33-27-31-39(45)30-25-21-18-16-17-20-24-29-38(44)28-23-9-7-2/h17-18,20-21,24-25,29-30,38-40,44-45H,6-16,19,22-23,26-28,31-37H2,1-5H3/b20-17-,21-18-,29-24+,30-25+/t38-,39-,40-/m1/s1.

What are the key properties of [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.04 g/mol, XLogP of 8.44, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).