[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H78NO9P — CID 156990888

About [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990888) has the molecular formula C46H78NO9P and a molecular weight of 820.10 g/mol. Its IUPAC name is [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990888
• Molecular Formula: C46H78NO9P
• Molecular Weight: 820.10 g/mol
• Exact Mass: 819.54
• IUPAC Name: [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14-17,20-22,24,28,30,32,35,44H,6-13,18-19,23,25-27,29,31,33-34,36-42H2,1-5H3/b16-14-,17-15-,21-20-,24-22-,30-28-,35-32+/t44-/m1/s1
• InChIKey: KUYIEBVSJJPTQQ-YVSQRDFKSA-N
• XLogP: 10.79
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.10
LogP ≤ 5	10.79
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)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990888) is [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KUYIEBVSJJPTQQ-YVSQRDFKSA-N. The full InChI is InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14-17,20-22,24,28,30,32,35,44H,6-13,18-19,23,25-27,29,31,33-34,36-42H2,1-5H3/b16-14-,17-15-,21-20-,24-22-,30-28-,35-32+/t44-/m1/s1.

What are the key properties of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 820.10 g/mol, XLogP of 10.79, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).