2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid

C46H86NO9P — CID 165294133

About 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 165294133) has the molecular formula C46H86NO9P and a molecular weight of 828.17 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165294133
• Molecular Formula: C46H86NO9P
• Molecular Weight: 828.17 g/mol
• Exact Mass: 827.60
• IUPAC Name: 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,43-44H,3-4,6,8-10,12,14-16,18,20-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-
• InChIKey: SIHIOACVJMUCAH-JTBMWNAQSA-N
• XLogP: 12.87
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.17
LogP ≤ 5	12.87
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-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid (CID 165294133) is 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid?

The InChIKey is SIHIOACVJMUCAH-JTBMWNAQSA-N. The full InChI is InChI=1S/C46H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,43-44H,3-4,6,8-10,12,14-16,18,20-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-.

What are the key properties of 2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 828.17 g/mol, XLogP of 12.87, 44 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-icosanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165294133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).