[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C52H97O9P — CID 165208023

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165208023) has the molecular formula C52H97O9P and a molecular weight of 897.31 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165208023
• Molecular Formula: C52H97O9P
• Molecular Weight: 897.31 g/mol
• Exact Mass: 896.69
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C52H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-52(55)61-51(49-60-62(56,57)59-47-50(54)46-53)48-58-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-21,23,25-26,50-51,53-54H,3-14,16,19,22,24,27-49H2,1-2H3,(H,56,57)/b17-15-,20-18-,23-21-,26-25-
• InChIKey: FFANZGPZJIBBFE-VPKGNUDWSA-N
• XLogP: 14.93
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.31
LogP ≤ 5	14.93
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-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165208023) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is FFANZGPZJIBBFE-VPKGNUDWSA-N. The full InChI is InChI=1S/C52H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-52(55)61-51(49-60-62(56,57)59-47-50(54)46-53)48-58-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-21,23,25-26,50-51,53-54H,3-14,16,19,22,24,27-49H2,1-2H3,(H,56,57)/b17-15-,20-18-,23-21-,26-25-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 897.31 g/mol, XLogP of 14.93, 49 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-[(Z)-icos-11-enoxy]propan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165208023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).