[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H74NO9P — CID 156991602

About [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991602) has the molecular formula C44H74NO9P and a molecular weight of 792.05 g/mol. Its IUPAC name is [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991602
• Molecular Formula: C44H74NO9P
• Molecular Weight: 792.05 g/mol
• Exact Mass: 791.51
• IUPAC Name: [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/C(O)C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H74NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-25-28-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-27-24-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h8-10,12-13,15-16,18,21,23,26,29-30,34,41-42,46H,6-7,11,14,17,19-20,22,24-25,27-28,31-33,35-40H2,1-5H3/b10-8-,13-12-,16-15-,21-18-,26-23+,29-9+,34-30+/t41?,42-/m1/s1
• InChIKey: UXSOGWFOPGUYEO-ARZJQIQGSA-N
• XLogP: 9.57
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.05
LogP ≤ 5	9.57
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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991602) is [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/C(O)C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UXSOGWFOPGUYEO-ARZJQIQGSA-N. The full InChI is InChI=1S/C44H74NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-25-28-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-27-24-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h8-10,12-13,15-16,18,21,23,26,29-30,34,41-42,46H,6-7,11,14,17,19-20,22,24-25,27-28,31-33,35-40H2,1-5H3/b10-8-,13-12-,16-15-,21-18-,26-23+,29-9+,34-30+/t41?,42-/m1/s1.

What are the key properties of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 792.05 g/mol, XLogP of 9.57, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).