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

C55H96NO10P — CID 165326367

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

3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid (PubChem CID 165326367) has the molecular formula C55H96NO10P and a molecular weight of 962.34 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid
• PubChem CID: 165326367
• Molecular Formula: C55H96NO10P
• Molecular Weight: 962.34 g/mol
• Exact Mass: 961.68
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C55H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(59)64-48-51(57)49-65-67(62,63)66-50-52(55(60)61)56-53(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,51-52,57H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-50H2,1-2H3,(H,56,58)(H,60,61)(H,62,63)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-
• InChIKey: YAPHPIIWYVVMPI-HSGDLOGBSA-N
• XLogP: 14.84
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.34
LogP ≤ 5	14.84
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-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid (CID 165326367) is 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid.

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

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

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

The InChIKey is YAPHPIIWYVVMPI-HSGDLOGBSA-N. The full InChI is InChI=1S/C55H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(59)64-48-51(57)49-65-67(62,63)66-50-52(55(60)61)56-53(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,51-52,57H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-50H2,1-2H3,(H,56,58)(H,60,61)(H,62,63)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-.

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

3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid has a molecular weight of 962.34 g/mol, XLogP of 14.84, 49 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-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid is sourced from PubChem (CID 165326367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).