[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H82NO9P — CID 156997100

About [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997100) has the molecular formula C46H82NO9P and a molecular weight of 824.13 g/mol. Its IUPAC name is [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997100
• Molecular Formula: C46H82NO9P
• Molecular Weight: 824.13 g/mol
• Exact Mass: 823.57
• IUPAC Name: [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-45(42-56-57(51,52)55-40-38-47(3,4)5)41-54-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h15-16,24-26,28-31,34-35,39,43-45,48-49H,6-14,17-23,27,32-33,36-38,40-42H2,1-5H3/b16-15-,26-25+,28-24-,34-29+,35-30-,39-31+/t43-,44-,45-/m1/s1
• InChIKey: KKIUYJSZBVKYNL-MFAGATLCSA-N
• XLogP: 10.37
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.13
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997100) is [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KKIUYJSZBVKYNL-MFAGATLCSA-N. The full InChI is InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-45(42-56-57(51,52)55-40-38-47(3,4)5)41-54-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h15-16,24-26,28-31,34-35,39,43-45,48-49H,6-14,17-23,27,32-33,36-38,40-42H2,1-5H3/b16-15-,26-25+,28-24-,34-29+,35-30-,39-31+/t43-,44-,45-/m1/s1.

What are the key properties of [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.13 g/mol, XLogP of 10.37, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).