[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H88NO9P — CID 156993874

About [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993874) has the molecular formula C52H88NO9P and a molecular weight of 902.25 g/mol. Its IUPAC name is [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993874
• Molecular Formula: C52H88NO9P
• Molecular Weight: 902.25 g/mol
• Exact Mass: 901.62
• IUPAC Name: [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-38-42-51(54)58-46-48(47-60-63(56,57)59-45-44-53(3,4)5)61-52(55)43-39-35-32-29-26-23-22-24-27-30-33-37-41-50-49(62-50)40-36-9-7-2/h9,12-13,15-16,23-24,26-27,32-33,35-37,48-50H,6-8,10-11,14,17-22,25,28-31,34,38-47H2,1-5H3/b13-12-,16-15-,26-23-,27-24-,35-32-,36-9-,37-33-/t48-,49?,50?/m1/s1
• InChIKey: SZEQBQHMCVNMBP-OTXVBYNESA-N
• XLogP: 12.71
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.25
LogP ≤ 5	12.71
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993874) is [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SZEQBQHMCVNMBP-OTXVBYNESA-N. The full InChI is InChI=1S/C52H88NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-38-42-51(54)58-46-48(47-60-63(56,57)59-45-44-53(3,4)5)61-52(55)43-39-35-32-29-26-23-22-24-27-30-33-37-41-50-49(62-50)40-36-9-7-2/h9,12-13,15-16,23-24,26-27,32-33,35-37,48-50H,6-8,10-11,14,17-22,25,28-31,34,38-47H2,1-5H3/b13-12-,16-15-,26-23-,27-24-,35-32-,36-9-,37-33-/t48-,49?,50?/m1/s1.

What are the key properties of [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 902.25 g/mol, XLogP of 12.71, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).