2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid

C44H78NO9P — CID 165251267

About 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 165251267) has the molecular formula C44H78NO9P and a molecular weight of 796.08 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165251267
• Molecular Formula: C44H78NO9P
• Molecular Weight: 796.08 g/mol
• Exact Mass: 795.54
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,41-42H,3-4,6,8-10,15-16,21-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,14-12-,19-17-,20-18-
• InChIKey: LUNBPLDBJIQEEL-LOYOHVQTSA-N
• XLogP: 11.64
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.08
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid (CID 165251267) is 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid?

The InChIKey is LUNBPLDBJIQEEL-LOYOHVQTSA-N. The full InChI is InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,41-42H,3-4,6,8-10,15-16,21-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,14-12-,19-17-,20-18-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 796.08 g/mol, XLogP of 11.64, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165251267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).