2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid

C50H84NO9P — CID 165183156

About 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 165183156) has the molecular formula C50H84NO9P and a molecular weight of 874.19 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165183156
• Molecular Formula: C50H84NO9P
• Molecular Weight: 874.19 g/mol
• Exact Mass: 873.59
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C50H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-57-44-47(45-58-61(55,56)59-46-48(51)50(53)54)60-49(52)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,25,27,31,33,47-48H,3-4,6,8-10,15-16,21,24,26,28-30,32,34-46,51H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-,27-25-,33-31-
• InChIKey: AJZYQLFCBYSQCB-SLBIDAFHSA-N
• XLogP: 13.31
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.19
LogP ≤ 5	13.31
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)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid (CID 165183156) is 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The InChIKey is AJZYQLFCBYSQCB-SLBIDAFHSA-N. The full InChI is InChI=1S/C50H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-57-44-47(45-58-61(55,56)59-46-48(51)50(53)54)60-49(52)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,25,27,31,33,47-48H,3-4,6,8-10,15-16,21,24,26,28-30,32,34-46,51H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-,27-25-,33-31-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 874.19 g/mol, XLogP of 13.31, 43 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)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165183156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).