[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate

C44H77O10P — CID 132993481

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate (PubChem CID 132993481) has the molecular formula C44H77O10P and a molecular weight of 797.06 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate
• PubChem CID: 132993481
• Molecular Formula: C44H77O10P
• Molecular Weight: 797.06 g/mol
• Exact Mass: 796.53
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate
• SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)
• InChIKey: ITIOHRDVKOPUBF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.06
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate (CID 132993481) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate is CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

The InChIKey is ITIOHRDVKOPUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50).

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate has a molecular weight of 797.06 g/mol, XLogP of 11.11, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate is sourced from PubChem (CID 132993481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).