[(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C58H100O6 — CID 56937848

About [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 56937848) has the molecular formula C58H100O6 and a molecular weight of 893.43 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 56937848
• Molecular Formula: C58H100O6
• Molecular Weight: 893.43 g/mol
• Exact Mass: 892.75
• IUPAC Name: [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29,31,34,36,42,45,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,30,32-33,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,26-24-,31-29-,36-34-,45-42-/t55-/m1/s1
• InChIKey: QGVGATHFHMISPE-MGVKHULLSA-N
• XLogP: 17.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.43
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 56937848) is [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is QGVGATHFHMISPE-MGVKHULLSA-N. The full InChI is InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29,31,34,36,42,45,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,30,32-33,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,26-24-,31-29-,36-34-,45-42-/t55-/m1/s1.

What are the key properties of [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 893.43 g/mol, XLogP of 17.82, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-icosanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 56937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).