[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H76NO9P — CID 156991314

About [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991314) has the molecular formula C44H76NO9P and a molecular weight of 794.06 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991314
• Molecular Formula: C44H76NO9P
• Molecular Weight: 794.06 g/mol
• Exact Mass: 793.53
• IUPAC Name: [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h8,10,14-15,17-18,22,25,29,33,42H,6-7,9,11-13,16,19-21,23-24,26-28,30-32,34-40H2,1-5H3/b10-8-,15-14-,18-17-,25-22-,33-29+/t42-/m1/s1
• InChIKey: MPYNPXFYQSLMEG-HDPCQEGQSA-N
• XLogP: 10.23
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.06
LogP ≤ 5	10.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991314) is [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MPYNPXFYQSLMEG-HDPCQEGQSA-N. The full InChI is InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h8,10,14-15,17-18,22,25,29,33,42H,6-7,9,11-13,16,19-21,23-24,26-28,30-32,34-40H2,1-5H3/b10-8-,15-14-,18-17-,25-22-,33-29+/t42-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 794.06 g/mol, XLogP of 10.23, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).