[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H94NO9P — CID 156995192

About [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995192) has the molecular formula C52H94NO9P and a molecular weight of 908.30 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995192
• Molecular Formula: C52H94NO9P
• Molecular Weight: 908.30 g/mol
• Exact Mass: 907.67
• IUPAC Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-39-43-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-40-36-32-29-28-30-34-38-42-49(54)41-37-33-13-11-9-7-2/h17-18,29-30,32-34,37-38,42,49-50,54H,6-16,19-28,31,35-36,39-41,43-48H2,1-5H3/b18-17-,32-29-,34-30-,37-33-,42-38+/t49-,50+/m0/s1
• InChIKey: TWMNXNHXIGUXMK-TWUABNOPSA-N
• XLogP: 13.14
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.30
LogP ≤ 5	13.14
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)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995192) is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TWMNXNHXIGUXMK-TWUABNOPSA-N. The full InChI is InChI=1S/C52H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-39-43-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-40-36-32-29-28-30-34-38-42-49(54)41-37-33-13-11-9-7-2/h17-18,29-30,32-34,37-38,42,49-50,54H,6-16,19-28,31,35-36,39-41,43-48H2,1-5H3/b18-17-,32-29-,34-30-,37-33-,42-38+/t49-,50+/m0/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 908.30 g/mol, XLogP of 13.14, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).