2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C48H85NO9P+ — CID 156992051

About 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992051) has the molecular formula C48H85NO9P+ and a molecular weight of 851.18 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992051
• Molecular Formula: C48H85NO9P+
• Molecular Weight: 851.18 g/mol
• Exact Mass: 850.60
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-38-48(51)57-44(43-56-59(52,53)55-41-40-49(3,4)5)42-54-47(50)39-35-37-46-45(58-46)36-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,25,27,31,33,44-46H,6-13,18-19,22-24,26,28-30,32,34-43H2,1-5H3/p+1/b16-14-,17-15-,21-20-,27-25-,33-31-/t44-,45?,46?/m1/s1
• InChIKey: KHGPJVZJHGJLGF-FERGAPGOSA-O
• XLogP: 12.23
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• 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	12.23
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992051) is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KHGPJVZJHGJLGF-FERGAPGOSA-O. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-38-48(51)57-44(43-56-59(52,53)55-41-40-49(3,4)5)42-54-47(50)39-35-37-46-45(58-46)36-33-31-29-27-25-19-17-15-13-11-9-7-2/h14-17,20-21,25,27,31,33,44-46H,6-13,18-19,22-24,26,28-30,32,34-43H2,1-5H3/p+1/b16-14-,17-15-,21-20-,27-25-,33-31-/t44-,45?,46?/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 851.18 g/mol, XLogP of 12.23, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).