3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid

C56H94NO10P — CID 165204580

About 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid

3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid (PubChem CID 165204580) has the molecular formula C56H94NO10P and a molecular weight of 972.34 g/mol. Its IUPAC name is 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid
• PubChem CID: 165204580
• Molecular Formula: C56H94NO10P
• Molecular Weight: 972.34 g/mol
• Exact Mass: 971.66
• IUPAC Name: 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C56H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-55(60)65-49-52(58)50-66-68(63,64)67-51-53(56(61)62)57-54(59)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-28,30,52-53,58H,3-4,6,8-10,15-16,21-22,26,29,31-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,27-24-,30-28-
• InChIKey: DRAVYGZAAYIWOB-DPBFOAKLSA-N
• XLogP: 14.79
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.34
LogP ≤ 5	14.79
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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid (CID 165204580) is 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The InChIKey is DRAVYGZAAYIWOB-DPBFOAKLSA-N. The full InChI is InChI=1S/C56H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-55(60)65-49-52(58)50-66-68(63,64)67-51-53(56(61)62)57-54(59)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-28,30,52-53,58H,3-4,6,8-10,15-16,21-22,26,29,31-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,27-24-,30-28-.

What are the key properties of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid has a molecular weight of 972.34 g/mol, XLogP of 14.79, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165204580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).