[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO9P — CID 156992048

About [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156992048) has the molecular formula C48H84NO9P and a molecular weight of 850.17 g/mol. Its IUPAC name is [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156992048
• Molecular Formula: C48H84NO9P
• Molecular Weight: 850.17 g/mol
• Exact Mass: 849.59
• IUPAC Name: [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)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/b16-14-,17-15-,21-20-,27-25-,33-31-/t44-,45?,46?/m1/s1
• InChIKey: LXVILYCLRDWHOE-FERGAPGOSA-N
• XLogP: 11.60
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.17
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156992048) is [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LXVILYCLRDWHOE-FERGAPGOSA-N. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)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/b16-14-,17-15-,21-20-,27-25-,33-31-/t44-,45?,46?/m1/s1.

What are the key properties of [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 850.17 g/mol, XLogP of 11.60, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156992048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).