2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C51H88NO9P — CID 165231702

About 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165231702) has the molecular formula C51H88NO9P and a molecular weight of 890.24 g/mol. Its IUPAC name is 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165231702
• Molecular Formula: C51H88NO9P
• Molecular Weight: 890.24 g/mol
• Exact Mass: 889.62
• IUPAC Name: 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C51H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)61-48(46-59-62(56,57)60-47-49(52)51(54)55)45-58-44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28,48-49H,3-4,6,8-10,12,15,18,21,24,27,29-47,52H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-
• InChIKey: IVEITGLHSNRQAO-JFXMMPFKSA-N
• XLogP: 13.93
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.24
LogP ≤ 5	13.93
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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165231702) is 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is IVEITGLHSNRQAO-JFXMMPFKSA-N. The full InChI is InChI=1S/C51H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)61-48(46-59-62(56,57)60-47-49(52)51(54)55)45-58-44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28,48-49H,3-4,6,8-10,12,15,18,21,24,27,29-47,52H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-.

What are the key properties of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 890.24 g/mol, XLogP of 13.93, 45 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165231702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).