3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

C42H70NO10P — CID 165295474

About 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (PubChem CID 165295474) has the molecular formula C42H70NO10P and a molecular weight of 779.99 g/mol. Its IUPAC name is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
• PubChem CID: 165295474
• Molecular Formula: C42H70NO10P
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.47
• IUPAC Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(46)51-35-38(44)36-52-54(49,50)53-37-39(42(47)48)43-40(45)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,38-39,44H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-
• InChIKey: SNOOCTUDUPEQIG-PAHVTNPFSA-N
• XLogP: 9.77
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
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 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The IUPAC name of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (CID 165295474) is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.

What is the SMILES notation for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The canonical SMILES for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The InChIKey is SNOOCTUDUPEQIG-PAHVTNPFSA-N. The full InChI is InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(46)51-35-38(44)36-52-54(49,50)53-37-39(42(47)48)43-40(45)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,38-39,44H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-.

What are the key properties of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid has a molecular weight of 779.99 g/mol, XLogP of 9.77, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 165295474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).