2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO9P+ — CID 156992349

About 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992349) has the molecular formula C46H81NO9P+ and a molecular weight of 823.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992349
• Molecular Formula: C46H81NO9P+
• Molecular Weight: 823.13 g/mol
• Exact Mass: 822.56
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-29-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-26-28-32-36-43(48)35-31-27-24-13-11-9-7-2/h17-18,20-21,23-25,27,31,35,44H,6-16,19,22,26,28-30,32-34,36-42H2,1-5H3/p+1/b18-17-,21-20-,25-23-,27-24-,35-31+/t44-/m1/s1
• InChIKey: PWICHMQPYDGEGP-KMEFKAMNSA-O
• XLogP: 11.64
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.13
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992349) is 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PWICHMQPYDGEGP-KMEFKAMNSA-O. The full InChI is InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-29-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-26-28-32-36-43(48)35-31-27-24-13-11-9-7-2/h17-18,20-21,23-25,27,31,35,44H,6-16,19,22,26,28-30,32-34,36-42H2,1-5H3/p+1/b18-17-,21-20-,25-23-,27-24-,35-31+/t44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 823.13 g/mol, XLogP of 11.64, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).