[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

C48H77O10P — CID 132993488

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 132993488) has the molecular formula C48H77O10P and a molecular weight of 845.11 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 132993488
• Molecular Formula: C48H77O10P
• Molecular Weight: 845.11 g/mol
• Exact Mass: 844.53
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)
• InChIKey: QVNMBAKBHHJIRP-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.11
LogP ≤ 5	11.78
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-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 132993488) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is QVNMBAKBHHJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54).

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 845.11 g/mol, XLogP of 11.78, 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-icosa-4,7,10-trienoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 132993488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).