2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO9P+ — CID 156992561

About 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156992561) has the molecular formula C46H81NO9P+ and a molecular weight of 823.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156992561
• Molecular Formula: C46H81NO9P+
• Molecular Weight: 823.13 g/mol
• Exact Mass: 822.56
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/C46H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-26-24-21-22-25-28-32-36-43(48)35-31-9-7-2/h12-13,15-16,18-19,25,28,32,36,44H,6-11,14,17,20-24,26-27,29-31,33-35,37-42H2,1-5H3/p+1/b13-12-,16-15-,19-18-,28-25-,36-32+/t44-/m1/s1
• InChIKey: KXZSDWZYGGMGQY-CDZRICDYSA-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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992561) is 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KXZSDWZYGGMGQY-CDZRICDYSA-O. The full InChI is InChI=1S/C46H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-26-24-21-22-25-28-32-36-43(48)35-31-9-7-2/h12-13,15-16,18-19,25,28,32,36,44H,6-11,14,17,20-24,26-27,29-31,33-35,37-42H2,1-5H3/p+1/b13-12-,16-15-,19-18-,28-25-,36-32+/t44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156992561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).