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

C45H82NO10P — CID 138168214

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

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138168214) has the molecular formula C45H82NO10P and a molecular weight of 828.12 g/mol. Its IUPAC name is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138168214
• Molecular Formula: C45H82NO10P
• Molecular Weight: 828.12 g/mol
• Exact Mass: 827.57
• IUPAC Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,27,41-42H,3-5,7,9-11,13,15-23,25-26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,27-24-
• InChIKey: HGQKYUZQDQCTHJ-JHGJUDGISA-N
• XLogP: 12.01
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.12
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138168214) is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

The canonical SMILES for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)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-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HGQKYUZQDQCTHJ-JHGJUDGISA-N. The full InChI is InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,27,41-42H,3-5,7,9-11,13,15-23,25-26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,27-24-.

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

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 828.12 g/mol, XLogP of 12.01, 42 rotatable bonds, 3 hydrogen bond donors, and 9 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-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138168214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).