(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide

C57H111NO4 — CID 138179121

About (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide (PubChem CID 138179121) has the molecular formula C57H111NO4 and a molecular weight of 874.52 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
• PubChem CID: 138179121
• Molecular Formula: C57H111NO4
• Molecular Weight: 874.52 g/mol
• Exact Mass: 873.85
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-56(61)55(53-59)58-57(62)52-54(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,49,51,54-56,59-61H,3-29,31,33-48,50,52-53H2,1-2H3,(H,58,62)/b32-30-,51-49+
• InChIKey: IONPALXZCUKKKM-SQQURIOBSA-N
• XLogP: 17.28
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 52
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.52
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide (CID 138179121) is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The InChIKey is IONPALXZCUKKKM-SQQURIOBSA-N. The full InChI is InChI=1S/C57H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-56(61)55(53-59)58-57(62)52-54(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,49,51,54-56,59-61H,3-29,31,33-48,50,52-53H2,1-2H3,(H,58,62)/b32-30-,51-49+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide has a molecular weight of 874.52 g/mol, XLogP of 17.28, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide is sourced from PubChem (CID 138179121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).