[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C43H77O9P — CID 165226231

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165226231) has the molecular formula C43H77O9P and a molecular weight of 769.05 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165226231
• Molecular Formula: C43H77O9P
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.53
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C43H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-20,24,41-42,44-45H,3-5,7,9-11,16-17,21-23,25-40H2,1-2H3,(H,47,48)/b8-6-,14-12-,15-13-,20-19-,24-18-
• InChIKey: HZLLLDOFXMFPIL-MUDGPAQJSA-N
• XLogP: 11.19
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	11.19
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165226231) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is HZLLLDOFXMFPIL-MUDGPAQJSA-N. The full InChI is InChI=1S/C43H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-20,24,41-42,44-45H,3-5,7,9-11,16-17,21-23,25-40H2,1-2H3,(H,47,48)/b8-6-,14-12-,15-13-,20-19-,24-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 769.05 g/mol, XLogP of 11.19, 39 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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).