[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium

C46H85NO8P+ — CID 175708873

About [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium

[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium (PubChem CID 175708873) has the molecular formula C46H85NO8P+ and a molecular weight of 811.16 g/mol. Its IUPAC name is [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
• PubChem CID: 175708873
• Molecular Formula: C46H85NO8P+
• Molecular Weight: 811.16 g/mol
• Exact Mass: 810.60
• IUPAC Name: [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(50)54-43(41-48)42-53-56(51,52)55-45(40-47(3,4)5)44(49)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,43,45,48H,6-13,15,17-19,21,23-24,26,28-30,32,34-42H2,1-5H3/p+1/b16-14-,22-20-,27-25-,33-31-/t43-,45?/m1/s1
• InChIKey: NMUWLDICBCBKLJ-VHAHQRBKSA-O
• XLogP: 12.08
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium?

The IUPAC name of [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium (CID 175708873) is [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium.

What is the SMILES notation for [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium?

The canonical SMILES for [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium?

The InChIKey is NMUWLDICBCBKLJ-VHAHQRBKSA-O. The full InChI is InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(50)54-43(41-48)42-53-56(51,52)55-45(40-47(3,4)5)44(49)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,43,45,48H,6-13,15,17-19,21,23-24,26,28-30,32,34-42H2,1-5H3/p+1/b16-14-,22-20-,27-25-,33-31-/t43-,45?/m1/s1.

What are the key properties of [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium?

[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium has a molecular weight of 811.16 g/mol, XLogP of 12.08, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium is sourced from PubChem (CID 175708873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).