[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H78NO9P — CID 156990902

About [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990902) has the molecular formula C44H78NO9P and a molecular weight of 796.08 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990902
• Molecular Formula: C44H78NO9P
• Molecular Weight: 796.08 g/mol
• Exact Mass: 795.54
• IUPAC Name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H78NO9P/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/h12-13,15-16,23,26,30,34,42H,6-11,14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b13-12-,16-15-,26-23-,34-30+/t42-/m1/s1
• InChIKey: WSBWTQYBTNUEDX-HMUIQEKUSA-N
• XLogP: 10.46
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.08
LogP ≤ 5	10.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990902) is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

What is the InChIKey of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WSBWTQYBTNUEDX-HMUIQEKUSA-N. The full InChI is InChI=1S/C44H78NO9P/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/h12-13,15-16,23,26,30,34,42H,6-11,14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b13-12-,16-15-,26-23-,34-30+/t42-/m1/s1.

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

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 796.08 g/mol, XLogP of 10.46, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).