(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide

C57H111NO3 — CID 138162801

About (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide (PubChem CID 138162801) has the molecular formula C57H111NO3 and a molecular weight of 858.52 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide
• PubChem CID: 138162801
• Molecular Formula: C57H111NO3
• Molecular Weight: 858.52 g/mol
• Exact Mass: 857.86
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h25-26,50,52,55-56,59-60H,3-24,27-49,51,53-54H2,1-2H3,(H,58,61)/b26-25-,52-50+
• InChIKey: GPTFGVMDDUCQQD-ZPKVSLGNSA-N
• XLogP: 18.31
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 52
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.52
LogP ≤ 5	18.31
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 (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide (CID 138162801) is (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide?

The InChIKey is GPTFGVMDDUCQQD-ZPKVSLGNSA-N. The full InChI is InChI=1S/C57H111NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h25-26,50,52,55-56,59-60H,3-24,27-49,51,53-54H2,1-2H3,(H,58,61)/b26-25-,52-50+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide?

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide has a molecular weight of 858.52 g/mol, XLogP of 18.31, 52 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide is sourced from PubChem (CID 138162801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).