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

C44H82NO9P — CID 156990353

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

[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990353) has the molecular formula C44H82NO9P and a molecular weight of 800.11 g/mol. Its IUPAC name is [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990353
• Molecular Formula: C44H82NO9P
• Molecular Weight: 800.11 g/mol
• Exact Mass: 799.57
• IUPAC Name: [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H82NO9P/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/h9,11,22,25,29,33,41-42,46H,6-8,10,12-21,23-24,26-28,30-32,34-40H2,1-5H3/b11-9+,25-22+,33-29+/t41?,42-/m1/s1
• InChIKey: SAJBOMKKRTVPKZ-MKIXRYHXSA-N
• XLogP: 10.47
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.11
LogP ≤ 5	10.47
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)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990353) is [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is SAJBOMKKRTVPKZ-MKIXRYHXSA-N. The full InChI is InChI=1S/C44H82NO9P/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/h9,11,22,25,29,33,41-42,46H,6-8,10,12-21,23-24,26-28,30-32,34-40H2,1-5H3/b11-9+,25-22+,33-29+/t41?,42-/m1/s1.

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

[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 800.11 g/mol, XLogP of 10.47, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).