2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C34H62NO9P — CID 165321151

About 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165321151) has the molecular formula C34H62NO9P and a molecular weight of 659.84 g/mol. Its IUPAC name is 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165321151
• Molecular Formula: C34H62NO9P
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.42
• IUPAC Name: 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C34H62NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h5,7,11,13,15-16,31-32H,3-4,6,8-10,12,14,17-30,35H2,1-2H3,(H,37,38)(H,39,40)/b7-5-,13-11-,16-15-
• InChIKey: XFZSINKNASJCGF-DBRBFSQJSA-N
• XLogP: 8.19
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	8.19
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-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165321151) is 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

The canonical SMILES for 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC.

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

The InChIKey is XFZSINKNASJCGF-DBRBFSQJSA-N. The full InChI is InChI=1S/C34H62NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h5,7,11,13,15-16,31-32H,3-4,6,8-10,12,14,17-30,35H2,1-2H3,(H,37,38)(H,39,40)/b7-5-,13-11-,16-15-.

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

2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 659.84 g/mol, XLogP of 8.19, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-dodecanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165321151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).