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

C36H66NO9P — CID 165307268

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

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165307268) has the molecular formula C36H66NO9P and a molecular weight of 687.90 g/mol. Its IUPAC name is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165307268
• Molecular Formula: C36H66NO9P
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.45
• IUPAC Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C36H66NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(38)46-33(31-44-47(41,42)45-32-34(37)36(39)40)30-43-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,33-34H,3-4,6,8-10,12,14-16,19-32,37H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,13-11-,18-17-
• InChIKey: VCDZSBNSCHUDKS-SVNQLWEDSA-N
• XLogP: 8.97
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	8.97
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-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165307268) is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

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

The InChIKey is VCDZSBNSCHUDKS-SVNQLWEDSA-N. The full InChI is InChI=1S/C36H66NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(38)46-33(31-44-47(41,42)45-32-34(37)36(39)40)30-43-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,33-34H,3-4,6,8-10,12,14-16,19-32,37H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,13-11-,18-17-.

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

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 687.90 g/mol, XLogP of 8.97, 34 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-tetradecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165307268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).