3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid

C50H86NO10P — CID 165319919

About 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid (PubChem CID 165319919) has the molecular formula C50H86NO10P and a molecular weight of 892.21 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid
• PubChem CID: 165319919
• Molecular Formula: C50H86NO10P
• Molecular Weight: 892.21 g/mol
• Exact Mass: 891.60
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid
• SMILES: CC/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/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22-23,46-47,52H,3-5,7,9-10,15-16,21,24-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,13-11-,14-12-,19-17-,20-18-,23-22-
• InChIKey: XAZQNRWSJGYDQX-NBEHNTAESA-N
• XLogP: 12.89
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.21
LogP ≤ 5	12.89
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid (CID 165319919) is 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid is CC/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-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

The InChIKey is XAZQNRWSJGYDQX-NBEHNTAESA-N. The full InChI is InChI=1S/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22-23,46-47,52H,3-5,7,9-10,15-16,21,24-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,13-11-,14-12-,19-17-,20-18-,23-22-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid has a molecular weight of 892.21 g/mol, XLogP of 12.89, 44 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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxy-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165319919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).