(5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide

C40H69NO3 — CID 134728043

About (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide

(5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide (PubChem CID 134728043) has the molecular formula C40H69NO3 and a molecular weight of 612.00 g/mol. Its IUPAC name is (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide
• PubChem CID: 134728043
• Molecular Formula: C40H69NO3
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.53
• IUPAC Name: (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide
• SMILES: CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h17-18,20-21,23-25,27-28,30,33,35,38-39,42-43H,3-16,19,22,26,29,31-32,34,36-37H2,1-2H3,(H,41,44)/b18-17+,21-20+,24-23+,27-25+,30-28+,35-33+/t38-,39+/m0/s1
• InChIKey: DUDGLFULFMGDQC-OCSPCEJZSA-N
• XLogP: 10.78
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	10.78
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,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide?

The IUPAC name of (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide (CID 134728043) is (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide is CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide?

The InChIKey is DUDGLFULFMGDQC-OCSPCEJZSA-N. The full InChI is InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h17-18,20-21,23-25,27-28,30,33,35,38-39,42-43H,3-16,19,22,26,29,31-32,34,36-37H2,1-2H3,(H,41,44)/b18-17+,21-20+,24-23+,27-25+,30-28+,35-33+/t38-,39+/m0/s1.

What are the key properties of (5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide?

(5E,8E,11E,14E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide has a molecular weight of 612.00 g/mol, XLogP of 10.78, 31 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,4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]tetracosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 134728043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).