3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid

C42H76NO10P — CID 165184537

About 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid (PubChem CID 165184537) has the molecular formula C42H76NO10P and a molecular weight of 786.04 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
• PubChem CID: 165184537
• Molecular Formula: C42H76NO10P
• Molecular Weight: 786.04 g/mol
• Exact Mass: 785.52
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C42H76NO10P/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/h6,8,12,14,18,20,38-39,44H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b8-6-,14-12-,20-18-
• InChIKey: APOYZVCWIDDWCW-HLMRNWPHSA-N
• XLogP: 10.44
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.04
LogP ≤ 5	10.44
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid (CID 165184537) is 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

The InChIKey is APOYZVCWIDDWCW-HLMRNWPHSA-N. The full InChI is InChI=1S/C42H76NO10P/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/h6,8,12,14,18,20,38-39,44H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b8-6-,14-12-,20-18-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid has a molecular weight of 786.04 g/mol, XLogP of 10.44, 39 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 165184537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).