[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate

C57H111O9P — CID 165217070

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate (PubChem CID 165217070) has the molecular formula C57H111O9P and a molecular weight of 971.48 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate
• PubChem CID: 165217070
• Molecular Formula: C57H111O9P
• Molecular Weight: 971.48 g/mol
• Exact Mass: 970.80
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-63-53-56(54-65-67(61,62)64-52-55(59)51-58)66-57(60)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,55-56,58-59H,3-14,16,18-20,22,24-54H2,1-2H3,(H,61,62)/b17-15-,23-21-
• InChIKey: GPDTVPFVFYPSTO-IUFKAHDJSA-N
• XLogP: 17.33
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.48
LogP ≤ 5	17.33
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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate (CID 165217070) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate?

The InChIKey is GPDTVPFVFYPSTO-IUFKAHDJSA-N. The full InChI is InChI=1S/C57H111O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-63-53-56(54-65-67(61,62)64-52-55(59)51-58)66-57(60)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,55-56,58-59H,3-14,16,18-20,22,24-54H2,1-2H3,(H,61,62)/b17-15-,23-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate has a molecular weight of 971.48 g/mol, XLogP of 17.33, 56 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoxy]propan-2-yl] pentacosanoate is sourced from PubChem (CID 165217070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).