[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO9P — CID 156992046

About [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156992046) has the molecular formula C48H84NO9P and a molecular weight of 850.17 g/mol. Its IUPAC name is [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156992046
• Molecular Formula: C48H84NO9P
• Molecular Weight: 850.17 g/mol
• Exact Mass: 849.59
• IUPAC Name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-35-39-48(51)57-44(43-56-59(52,53)55-41-40-49(3,4)5)42-54-47(50)38-34-31-30-33-37-46-45(58-46)36-32-28-26-24-15-13-11-9-7-2/h14-16,18-19,24,28,30,32-33,44-46H,6-13,17,20-23,25-27,29,31,34-43H2,1-5H3/b16-14-,19-18-,24-15-,32-28-,33-30-/t44-,45?,46?/m1/s1
• InChIKey: REZAIWIPIDVGFA-HGKBICFASA-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)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156992046) is [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\CC1OC1C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

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

What are the key properties of [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 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)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156992046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).