2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C48H88NO9P — CID 165281263

About 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165281263) has the molecular formula C48H88NO9P and a molecular weight of 854.20 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165281263
• Molecular Formula: C48H88NO9P
• Molecular Weight: 854.20 g/mol
• Exact Mass: 853.62
• IUPAC Name: 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,45-46H,3-4,6,8-10,12,14-16,18,20-21,24-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-
• InChIKey: QJXLXHQBKUFZQM-YZVDMUQZSA-N
• XLogP: 13.43
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.20
LogP ≤ 5	13.43
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-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165281263) is 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is QJXLXHQBKUFZQM-YZVDMUQZSA-N. The full InChI is InChI=1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,45-46H,3-4,6,8-10,12,14-16,18,20-21,24-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-.

What are the key properties of 2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[3-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 854.20 g/mol, XLogP of 13.43, 45 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-octadecoxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165281263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).