2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO8P+ — CID 156997361

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997361) has the molecular formula C46H81NO8P+ and a molecular weight of 807.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997361
• Molecular Formula: C46H81NO8P+
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.57
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C(O)C/C=C/C=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/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-31-28-25-22-19-18-21-24-27-30-33-37-44(48)36-9-7-2/h9,15-16,18-19,24-25,27-28,30,33,35-36,40,44-45,48H,6-8,10-14,17,20-23,26,29,31-32,34,37-39,41-43H2,1-5H3/p+1/b16-15-,19-18-,27-24-,28-25-,33-30+,36-9-,40-35+/t44?,45-/m1/s1
• InChIKey: ORSPMXRPCRJCOB-ULFCKGQYSA-O
• XLogP: 11.81
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.13
LogP ≤ 5	11.81
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,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997361) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C(O)C/C=C/C=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,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ORSPMXRPCRJCOB-ULFCKGQYSA-O. The full InChI is InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-35-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-34-31-28-25-22-19-18-21-24-27-30-33-37-44(48)36-9-7-2/h9,15-16,18-19,24-25,27-28,30,33,35-36,40,44-45,48H,6-8,10-14,17,20-23,26,29,31-32,34,37-39,41-43H2,1-5H3/p+1/b16-15-,19-18-,27-24-,28-25-,33-30+,36-9-,40-35+/t44?,45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 807.13 g/mol, XLogP of 11.81, 38 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,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).