(18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide

C53H97NO3 — CID 138186432

About (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide

(18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide (PubChem CID 138186432) has the molecular formula C53H97NO3 and a molecular weight of 796.36 g/mol. Its IUPAC name is (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide.

Molecular Properties

• Compound Name: (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide
• PubChem CID: 138186432
• Molecular Formula: C53H97NO3
• Molecular Weight: 796.36 g/mol
• Exact Mass: 795.75
• IUPAC Name: (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H97NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-30-32-34-36-38-40-42-44-46-48-52(56)51(50-55)54-53(57)49-47-45-43-41-39-37-35-33-31-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,30,32,38,40,46,48,51-52,55-56H,3-5,7,9-11,13,15-29,31,33-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b8-6-,14-12-,32-30+,40-38+,48-46+
• InChIKey: JLKILBAXGCUILI-WVLKIGIMSA-N
• XLogP: 16.08
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.36
LogP ≤ 5	16.08
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 (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide?

The IUPAC name of (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide (CID 138186432) is (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide.

What is the SMILES notation for (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide?

The canonical SMILES for (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide?

The InChIKey is JLKILBAXGCUILI-WVLKIGIMSA-N. The full InChI is InChI=1S/C53H97NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-30-32-34-36-38-40-42-44-46-48-52(56)51(50-55)54-53(57)49-47-45-43-41-39-37-35-33-31-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,30,32,38,40,46,48,51-52,55-56H,3-5,7,9-11,13,15-29,31,33-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b8-6-,14-12-,32-30+,40-38+,48-46+.

What are the key properties of (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide?

(18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide has a molecular weight of 796.36 g/mol, XLogP of 16.08, 45 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide is sourced from PubChem (CID 138186432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).