(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide

C56H109NO4 — CID 138222340

About (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide (PubChem CID 138222340) has the molecular formula C56H109NO4 and a molecular weight of 860.49 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide
• PubChem CID: 138222340
• Molecular Formula: C56H109NO4
• Molecular Weight: 860.49 g/mol
• Exact Mass: 859.84
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-55(60)54(52-58)57-56(61)51-53(59)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,48,50,53-55,58-60H,3-30,32,34-47,49,51-52H2,1-2H3,(H,57,61)/b33-31-,50-48+
• InChIKey: NSXACQZUTVJOIT-AISAVMJDSA-N
• XLogP: 16.89
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 51
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.49
LogP ≤ 5	16.89
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-hydroxyheptacos-12-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide (CID 138222340) is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCC(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-hydroxyheptacos-12-enamide?

The InChIKey is NSXACQZUTVJOIT-AISAVMJDSA-N. The full InChI is InChI=1S/C56H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-55(60)54(52-58)57-56(61)51-53(59)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,48,50,53-55,58-60H,3-30,32,34-47,49,51-52H2,1-2H3,(H,57,61)/b33-31-,50-48+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide has a molecular weight of 860.49 g/mol, XLogP of 16.89, 51 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-hydroxyheptacos-12-enamide is sourced from PubChem (CID 138222340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).