[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate

C50H93O9P — CID 165240818

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate (PubChem CID 165240818) has the molecular formula C50H93O9P and a molecular weight of 869.26 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate
• PubChem CID: 165240818
• Molecular Formula: C50H93O9P
• Molecular Weight: 869.26 g/mol
• Exact Mass: 868.66
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H93O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-50(53)59-49(47-58-60(54,55)57-45-48(52)44-51)46-56-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,48-49,51-52H,3-5,7,9-11,13,15-17,19,21-30,32,34-47H2,1-2H3,(H,54,55)/b8-6-,14-12-,20-18-,33-31-
• InChIKey: KEXGPOZJQCDFGZ-LIQPCHRXSA-N
• XLogP: 14.15
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.26
LogP ≤ 5	14.15
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate (CID 165240818) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate?

The InChIKey is KEXGPOZJQCDFGZ-LIQPCHRXSA-N. The full InChI is InChI=1S/C50H93O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-50(53)59-49(47-58-60(54,55)57-45-48(52)44-51)46-56-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,48-49,51-52H,3-5,7,9-11,13,15-17,19,21-30,32,34-47H2,1-2H3,(H,54,55)/b8-6-,14-12-,20-18-,33-31-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate has a molecular weight of 869.26 g/mol, XLogP of 14.15, 47 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] hexacosanoate is sourced from PubChem (CID 165240818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).