[(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H72NO8P — CID 134778716

About [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134778716) has the molecular formula C41H72NO8P and a molecular weight of 738.00 g/mol. Its IUPAC name is [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134778716
• Molecular Formula: C41H72NO8P
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.50
• IUPAC Name: [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,24-25,39H,6-7,9,11-13,18-19,22-23,26-38H2,1-5H3/b10-8+,16-14+,17-15+,21-20+,25-24+/t39-/m1/s1
• InChIKey: XJQMOSXZKQGRNI-DAMYFBMASA-N
• XLogP: 9.88
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.00
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134778716) is [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XJQMOSXZKQGRNI-DAMYFBMASA-N. The full InChI is InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,24-25,39H,6-7,9,11-13,18-19,22-23,26-38H2,1-5H3/b10-8+,16-14+,17-15+,21-20+,25-24+/t39-/m1/s1.

What are the key properties of [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 738.00 g/mol, XLogP of 9.88, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134778716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).