2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H83NO8P+ — CID 156997273

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997273) has the molecular formula C46H83NO8P+ and a molecular weight of 809.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997273
• Molecular Formula: C46H83NO8P+
• Molecular Weight: 809.14 g/mol
• Exact Mass: 808.59
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O/C=C/CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-27-31-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-30-26-23-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h17-18,23,25-26,28-29,32-33,35,37,40,44-45,48H,6-16,19-22,24,27,30-31,34,36,38-39,41-43H2,1-5H3/p+1/b18-17-,26-23-,29-25-,32-28-,37-33+,40-35+/t44-,45-/m1/s1
• InChIKey: KZVIUXNHMBOFQI-YCEPRXCJSA-O
• XLogP: 12.03
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.14
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997273) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O/C=C/CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KZVIUXNHMBOFQI-YCEPRXCJSA-O. The full InChI is InChI=1S/C46H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-27-31-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-30-26-23-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h17-18,23,25-26,28-29,32-33,35,37,40,44-45,48H,6-16,19-22,24,27,30-31,34,36,38-39,41-43H2,1-5H3/p+1/b18-17-,26-23-,29-25-,32-28-,37-33+,40-35+/t44-,45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 809.14 g/mol, XLogP of 12.03, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).