2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

C54H96NO9P — CID 165269509

About 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165269509) has the molecular formula C54H96NO9P and a molecular weight of 934.33 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165269509
• Molecular Formula: C54H96NO9P
• Molecular Weight: 934.33 g/mol
• Exact Mass: 933.68
• IUPAC Name: 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-61-48-51(49-62-65(59,60)63-50-52(55)54(57)58)64-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,51-52H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-50,55H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-
• InChIKey: OPKPBRLGCJFBQD-ZJWGFCQVSA-N
• XLogP: 15.32
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.33
LogP ≤ 5	15.32
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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 165269509) is 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid.

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

The canonical SMILES for 2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is OPKPBRLGCJFBQD-ZJWGFCQVSA-N. The full InChI is InChI=1S/C54H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-61-48-51(49-62-65(59,60)63-50-52(55)54(57)58)64-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,51-52H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-50,55H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-.

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

2-amino-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 934.33 g/mol, XLogP of 15.32, 49 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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165269509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).