[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate

C52H99O9P — CID 165202271

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate (PubChem CID 165202271) has the molecular formula C52H99O9P and a molecular weight of 899.33 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate
• PubChem CID: 165202271
• Molecular Formula: C52H99O9P
• Molecular Weight: 899.33 g/mol
• Exact Mass: 898.70
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-58-48-51(49-60-62(56,57)59-47-50(54)46-53)61-52(55)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,50-51,53-54H,3-14,16,18-20,23,26-49H2,1-2H3,(H,56,57)/b17-15-,22-21-,25-24-
• InChIKey: DHQBRGRZFNSMDA-RHQOMKGKSA-N
• XLogP: 15.15
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.33
LogP ≤ 5	15.15
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-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate (CID 165202271) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate?

The InChIKey is DHQBRGRZFNSMDA-RHQOMKGKSA-N. The full InChI is InChI=1S/C52H99O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-58-48-51(49-60-62(56,57)59-47-50(54)46-53)61-52(55)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,50-51,53-54H,3-14,16,18-20,23,26-49H2,1-2H3,(H,56,57)/b17-15-,22-21-,25-24-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate has a molecular weight of 899.33 g/mol, XLogP of 15.15, 50 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-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]propan-2-yl] icosanoate is sourced from PubChem (CID 165202271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).