(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide

C37H65NO4 — CID 156997493

About (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide (PubChem CID 156997493) has the molecular formula C37H65NO4 and a molecular weight of 587.93 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide
• PubChem CID: 156997493
• Molecular Formula: C37H65NO4
• Molecular Weight: 587.93 g/mol
• Exact Mass: 587.49
• IUPAC Name: (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide
• SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC
• InChI: InChI=1S/C37H65NO4/c1-3-5-7-8-9-10-11-15-18-21-24-27-31-36(41)35(33-39)38-37(42)32-28-25-22-19-16-13-12-14-17-20-23-26-30-34(40)29-6-4-2/h12-13,17,19-20,22,26-27,30-31,34-36,39-41H,3-11,14-16,18,21,23-25,28-29,32-33H2,1-2H3,(H,38,42)/b13-12-,20-17-,22-19-,30-26-,31-27+/t34-,35+,36-/m1/s1
• InChIKey: WBHTVSIROQLANE-PIOXBTHISA-N
• XLogP: 8.81
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide (CID 156997493) is (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide is CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC.

What is the InChIKey of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The InChIKey is WBHTVSIROQLANE-PIOXBTHISA-N. The full InChI is InChI=1S/C37H65NO4/c1-3-5-7-8-9-10-11-15-18-21-24-27-31-36(41)35(33-39)38-37(42)32-28-25-22-19-16-13-12-14-17-20-23-26-30-34(40)29-6-4-2/h12-13,17,19-20,22,26-27,30-31,34-36,39-41H,3-11,14-16,18,21,23-25,28-29,32-33H2,1-2H3,(H,38,42)/b13-12-,20-17-,22-19-,30-26-,31-27+/t34-,35+,36-/m1/s1.

What are the key properties of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide has a molecular weight of 587.93 g/mol, XLogP of 8.81, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 156997493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).