[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C42H72O6 — CID 157004262

About [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 157004262) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 157004262
• Molecular Formula: C42H72O6
• Molecular Weight: 673.03 g/mol
• Exact Mass: 672.53
• IUPAC Name: [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H72O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-41(45)47-38-40(37-43)48-42(46)36-32-34-39(44)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,26,28,30,33,39-40,43-44H,3-5,7,9-11,13,15-19,21,23-25,27,29,31-32,34-38H2,1-2H3/b8-6-,14-12-,22-20-,28-26-,33-30+/t39?,40-/m0/s1
• InChIKey: DENLJIRHSMUKAL-GIBYUDBFSA-N
• XLogP: 10.98
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.03
LogP ≤ 5	10.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 157004262) is [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is DENLJIRHSMUKAL-GIBYUDBFSA-N. The full InChI is InChI=1S/C42H72O6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-41(45)47-38-40(37-43)48-42(46)36-32-34-39(44)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,26,28,30,33,39-40,43-44H,3-5,7,9-11,13,15-19,21,23-25,27,29,31-32,34-38H2,1-2H3/b8-6-,14-12-,22-20-,28-26-,33-30+/t39?,40-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 673.03 g/mol, XLogP of 10.98, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 157004262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).