3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

C44H74NO10P — CID 165216865

About 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (PubChem CID 165216865) has the molecular formula C44H74NO10P and a molecular weight of 808.05 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
• PubChem CID: 165216865
• Molecular Formula: C44H74NO10P
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.51
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(48)53-37-40(46)38-54-56(51,52)55-39-41(44(49)50)45-42(47)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,40-41,46H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-
• InChIKey: GOIIHZZWCJHSQU-JPWZZYHCSA-N
• XLogP: 10.55
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	10.55
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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (CID 165216865) is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

The InChIKey is GOIIHZZWCJHSQU-JPWZZYHCSA-N. The full InChI is InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(48)53-37-40(46)38-54-56(51,52)55-39-41(44(49)50)45-42(47)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,26,28,40-41,46H,3-4,6,8-10,12,14-15,18,21,24-25,27,29-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,28-26-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid has a molecular weight of 808.05 g/mol, XLogP of 10.55, 38 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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 165216865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).