2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C42H77NO9P+ — CID 156988959

About 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156988959) has the molecular formula C42H77NO9P+ and a molecular weight of 771.05 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156988959
• Molecular Formula: C42H77NO9P+
• Molecular Weight: 771.05 g/mol
• Exact Mass: 770.53
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C42H76NO9P/c1-6-7-8-9-10-11-17-21-24-27-30-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-39(2)44/h13-16,20,22-23,25,39-40,44H,6-12,17-19,21,24,26-38H2,1-5H3/p+1/b15-13-,16-14-,23-20-,25-22-/t39-,40+/m0/s1
• InChIKey: GRLUQPVKYHCYOM-WWGIMKFASA-O
• XLogP: 10.10
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.05
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156988959) is 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GRLUQPVKYHCYOM-WWGIMKFASA-O. The full InChI is InChI=1S/C42H76NO9P/c1-6-7-8-9-10-11-17-21-24-27-30-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-39(2)44/h13-16,20,22-23,25,39-40,44H,6-12,17-19,21,24,26-38H2,1-5H3/p+1/b15-13-,16-14-,23-20-,25-22-/t39-,40+/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 771.05 g/mol, XLogP of 10.10, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156988959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).