2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H84NO9P — CID 165271973

About 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165271973) has the molecular formula C46H84NO9P and a molecular weight of 826.15 g/mol. Its IUPAC name is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165271973
• Molecular Formula: C46H84NO9P
• Molecular Weight: 826.15 g/mol
• Exact Mass: 825.59
• IUPAC Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,26,28,43-44H,3-5,7,9-11,13,15-18,21-25,27,29-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-19-,28-26-
• InChIKey: OZHUNWRWIJBLFH-LAXKSVFDSA-N
• XLogP: 12.65
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.15
LogP ≤ 5	12.65
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-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165271973) is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OZHUNWRWIJBLFH-LAXKSVFDSA-N. The full InChI is InChI=1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,26,28,43-44H,3-5,7,9-11,13,15-18,21-25,27,29-42,47H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,20-19-,28-26-.

What are the key properties of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 826.15 g/mol, XLogP of 12.65, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165271973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).