[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C57H98O5 — CID 131763844

About [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 131763844) has the molecular formula C57H98O5 and a molecular weight of 863.41 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 131763844
• Molecular Formula: C57H98O5
• Molecular Weight: 863.41 g/mol
• Exact Mass: 862.74
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,35-36,38-39,55H,4-8,10-11,13-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-/t55-/m1/s1
• InChIKey: APMZXGGMEOVLLO-BWBVQFMQSA-N
• XLogP: 17.67
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.41
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 131763844) is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is APMZXGGMEOVLLO-BWBVQFMQSA-N. The full InChI is InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,35-36,38-39,55H,4-8,10-11,13-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-/t55-/m1/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 863.41 g/mol, XLogP of 17.67, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 131763844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).