(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide

C65H121NO3 — CID 138192827

About (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide

(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide (PubChem CID 138192827) has the molecular formula C65H121NO3 and a molecular weight of 964.69 g/mol. Its IUPAC name is (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide
• PubChem CID: 138192827
• Molecular Formula: C65H121NO3
• Molecular Weight: 964.69 g/mol
• Exact Mass: 963.93
• IUPAC Name: (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H121NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,42,44,50,52,58,60,63-64,67-68H,3-27,30,33-41,43,45-49,51,53-57,59,61-62H2,1-2H3,(H,66,69)/b29-28-,32-31-,44-42+,52-50+,60-58+
• InChIKey: KFAJRRZKPOOXLS-JBUVKABPSA-N
• XLogP: 20.76
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.69
LogP ≤ 5	20.76
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 (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide (CID 138192827) is (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide?

The InChIKey is KFAJRRZKPOOXLS-JBUVKABPSA-N. The full InChI is InChI=1S/C65H121NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,42,44,50,52,58,60,63-64,67-68H,3-27,30,33-41,43,45-49,51,53-57,59,61-62H2,1-2H3,(H,66,69)/b29-28-,32-31-,44-42+,52-50+,60-58+.

What are the key properties of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide?

(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide has a molecular weight of 964.69 g/mol, XLogP of 20.76, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide is sourced from PubChem (CID 138192827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).