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

C50H94NO9P — CID 165322560

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

2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165322560) has the molecular formula C50H94NO9P and a molecular weight of 884.27 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165322560
• Molecular Formula: C50H94NO9P
• Molecular Weight: 884.27 g/mol
• Exact Mass: 883.67
• IUPAC Name: 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,47-48H,3-5,7,9-11,13,15-17,19,21-46,51H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,20-18-
• InChIKey: XLOQYLGCQZPIGF-HLMRNWPHSA-N
• XLogP: 14.43
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.27
LogP ≤ 5	14.43
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-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 165322560) is 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is XLOQYLGCQZPIGF-HLMRNWPHSA-N. The full InChI is InChI=1S/C50H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,47-48H,3-5,7,9-11,13,15-17,19,21-46,51H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,20-18-.

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

2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 884.27 g/mol, XLogP of 14.43, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).