3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid

C58H104NO10P — CID 165268729

About 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid

3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid (PubChem CID 165268729) has the molecular formula C58H104NO10P and a molecular weight of 1006.44 g/mol. Its IUPAC name is 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid
• PubChem CID: 165268729
• Molecular Formula: C58H104NO10P
• Molecular Weight: 1006.44 g/mol
• Exact Mass: 1005.74
• IUPAC Name: 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C58H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(61)59-55(58(63)64)53-69-70(65,66)68-52-54(60)51-67-57(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,54-55,60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-53H2,1-2H3,(H,59,61)(H,63,64)(H,65,66)/b7-5-,13-11-,19-17-,25-23-,31-29-
• InChIKey: OMBXXOQYUZMJKJ-YVAAATNKSA-N
• XLogP: 16.24
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.44
LogP ≤ 5	16.24
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-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid (CID 165268729) is 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid.

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

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

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

The InChIKey is OMBXXOQYUZMJKJ-YVAAATNKSA-N. The full InChI is InChI=1S/C58H104NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(61)59-55(58(63)64)53-69-70(65,66)68-52-54(60)51-67-57(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,54-55,60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-53H2,1-2H3,(H,59,61)(H,63,64)(H,65,66)/b7-5-,13-11-,19-17-,25-23-,31-29-.

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

3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid has a molecular weight of 1006.44 g/mol, XLogP of 16.24, 53 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165268729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).