[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H78NO9P — CID 156991116

About [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991116) has the molecular formula C44H78NO9P and a molecular weight of 796.08 g/mol. Its IUPAC name is [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991116
• Molecular Formula: C44H78NO9P
• Molecular Weight: 796.08 g/mol
• Exact Mass: 795.54
• IUPAC Name: [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC
• InChI: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h14-15,17-18,20-21,24,28,40-42H,6-13,16,19,22-23,25-27,29-39H2,1-5H3/b15-14-,18-17-,21-20-,28-24-/t40-,41?,42?/m1/s1
• InChIKey: QDQBDOFDZQIPPC-ICOCJLBNSA-N
• XLogP: 10.26
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.08
LogP ≤ 5	10.26
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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991116) is [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QDQBDOFDZQIPPC-ICOCJLBNSA-N. The full InChI is InChI=1S/C44H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h14-15,17-18,20-21,24,28,40-42H,6-13,16,19,22-23,25-27,29-39H2,1-5H3/b15-14-,18-17-,21-20-,28-24-/t40-,41?,42?/m1/s1.

What are the key properties of [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 796.08 g/mol, XLogP of 10.26, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).