2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H83NO8P+ — CID 156997257

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997257) has the molecular formula C46H83NO8P+ and a molecular weight of 809.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997257
• Molecular Formula: C46H83NO8P+
• Molecular Weight: 809.14 g/mol
• Exact Mass: 808.59
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-35-32-29-26-23-20-17-16-19-22-25-28-31-34-37-44(48)7-2/h14-15,17,19-20,22,26,28-29,31,36,40,44-45,48H,6-13,16,18,21,23-25,27,30,32-35,37-39,41-43H2,1-5H3/p+1/b15-14-,20-17-,22-19-,29-26-,31-28-,40-36+/t44-,45+/m0/s1
• InChIKey: IBQNETYXVBRTEN-RVJMDGKASA-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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997257) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-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,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is IBQNETYXVBRTEN-RVJMDGKASA-O. The full InChI is InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-40-52-45(43-55-56(50,51)54-41-39-47(3,4)5)42-53-46(49)38-35-32-29-26-23-20-17-16-19-22-25-28-31-34-37-44(48)7-2/h14-15,17,19-20,22,26,28-29,31,36,40,44-45,48H,6-13,16,18,21,23-25,27,30,32-35,37-39,41-43H2,1-5H3/p+1/b15-14-,20-17-,22-19-,29-26-,31-28-,40-36+/t44-,45+/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-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,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).