(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide

C41H75NO3 — CID 134733932

About (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide

(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide (PubChem CID 134733932) has the molecular formula C41H75NO3 and a molecular weight of 630.06 g/mol. Its IUPAC name is (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
• PubChem CID: 134733932
• Molecular Formula: C41H75NO3
• Molecular Weight: 630.06 g/mol
• Exact Mass: 629.57
• IUPAC Name: (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h18-19,21-22,24-25,29,31,39-40,43-44H,3-17,20,23,26-28,30,32-38H2,1-2H3,(H,42,45)/b19-18+,22-21+,25-24+,31-29+/t39-,40+/m0/s1
• InChIKey: GWOFHPHICGSADY-ODUTXCJHSA-N
• XLogP: 11.62
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.06
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide?

The IUPAC name of (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide (CID 134733932) is (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide?

The InChIKey is GWOFHPHICGSADY-ODUTXCJHSA-N. The full InChI is InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h18-19,21-22,24-25,29,31,39-40,43-44H,3-17,20,23,26-28,30,32-38H2,1-2H3,(H,42,45)/b19-18+,22-21+,25-24+,31-29+/t39-,40+/m0/s1.

What are the key properties of (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide?

(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide has a molecular weight of 630.06 g/mol, XLogP of 11.62, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 134733932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).