2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H85NO9P+ — CID 156992067

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992067) has the molecular formula C48H85NO9P+ and a molecular weight of 851.18 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992067
• Molecular Formula: C48H85NO9P+
• Molecular Weight: 851.18 g/mol
• Exact Mass: 850.60
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)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/C48H84NO9P/c1-6-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-48(52)58-46(44-57-59(53,54)56-42-41-49(3,4)5)43-55-47(51)39-36-33-30-27-24-21-19-18-20-23-26-29-32-35-38-45(50)7-2/h11-12,14-15,19-21,23,27,29-30,32,45-46,50H,6-10,13,16-18,22,24-26,28,31,33-44H2,1-5H3/p+1/b12-11-,15-14-,21-19-,23-20-,30-27-,32-29-/t45-,46+/m0/s1
• InChIKey: MWYQRNAEIZPNAQ-RCJRGAGCSA-O
• XLogP: 11.99
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	11.99
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)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992067) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MWYQRNAEIZPNAQ-RCJRGAGCSA-O. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-48(52)58-46(44-57-59(53,54)56-42-41-49(3,4)5)43-55-47(51)39-36-33-30-27-24-21-19-18-20-23-26-29-32-35-38-45(50)7-2/h11-12,14-15,19-21,23,27,29-30,32,45-46,50H,6-10,13,16-18,22,24-26,28,31,33-44H2,1-5H3/p+1/b12-11-,15-14-,21-19-,23-20-,30-27-,32-29-/t45-,46+/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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 851.18 g/mol, XLogP of 11.99, 40 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).