[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

C36H62O6 — CID 157002945

About [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157002945) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157002945
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O
• InChI: InChI=1S/C36H62O6/c1-3-4-5-6-7-8-17-21-24-27-30-36(40)42-34(31-37)32-41-35(39)29-26-23-20-18-15-13-11-9-10-12-14-16-19-22-25-28-33(2)38/h10-13,16,18-20,33-34,37-38H,3-9,14-15,17,21-32H2,1-2H3/b12-10-,13-11-,19-16-,20-18-/t33-,34+/m1/s1
• InChIKey: YVIVGGPINGHIHE-BRPSJKQOSA-N
• XLogP: 8.86
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 157002945) is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O.

What is the InChIKey of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is YVIVGGPINGHIHE-BRPSJKQOSA-N. The full InChI is InChI=1S/C36H62O6/c1-3-4-5-6-7-8-17-21-24-27-30-36(40)42-34(31-37)32-41-35(39)29-26-23-20-18-15-13-11-9-10-12-14-16-19-22-25-28-33(2)38/h10-13,16,18-20,33-34,37-38H,3-9,14-15,17,21-32H2,1-2H3/b12-10-,13-11-,19-16-,20-18-/t33-,34+/m1/s1.

What are the key properties of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 590.89 g/mol, XLogP of 8.86, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157002945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).