3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

C42H74NO10P — CID 165219879

About 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (PubChem CID 165219879) has the molecular formula C42H74NO10P and a molecular weight of 784.02 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• PubChem CID: 165219879
• Molecular Formula: C42H74NO10P
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.51
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)43-39(42(47)48)37-53-54(49,50)52-36-38(44)35-51-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,38-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,25-23-
• InChIKey: HACWHLOCIMSWJO-PEDPXMNESA-N
• XLogP: 10.22
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	10.22
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-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (CID 165219879) is 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The InChIKey is HACWHLOCIMSWJO-PEDPXMNESA-N. The full InChI is InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)43-39(42(47)48)37-53-54(49,50)52-36-38(44)35-51-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,38-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid has a molecular weight of 784.02 g/mol, XLogP of 10.22, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 165219879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).