[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H76NO9P — CID 156989534

About [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989534) has the molecular formula C41H76NO9P and a molecular weight of 758.03 g/mol. Its IUPAC name is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989534
• Molecular Formula: C41H76NO9P
• Molecular Weight: 758.03 g/mol
• Exact Mass: 757.53
• IUPAC Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C41H76NO9P/c1-6-8-10-12-14-15-16-17-18-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42(3,4)5)51-41(45)33-29-25-21-23-27-31-38(43)30-26-22-19-13-11-9-7-2/h9,11,19,22,26,30,38-39,43H,6-8,10,12-18,20-21,23-25,27-29,31-37H2,1-5H3/b11-9+,22-19+,30-26+/t38?,39-/m1/s1
• InChIKey: UCZQQYRIOVCKHN-NFUGKXMWSA-N
• XLogP: 9.30
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.03
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989534) is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UCZQQYRIOVCKHN-NFUGKXMWSA-N. The full InChI is InChI=1S/C41H76NO9P/c1-6-8-10-12-14-15-16-17-18-20-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42(3,4)5)51-41(45)33-29-25-21-23-27-31-38(43)30-26-22-19-13-11-9-7-2/h9,11,19,22,26,30,38-39,43H,6-8,10,12-18,20-21,23-25,27-29,31-37H2,1-5H3/b11-9+,22-19+,30-26+/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 758.03 g/mol, XLogP of 9.30, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).