(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide

C57H113NO5 — CID 138232769

About (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide

(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide (PubChem CID 138232769) has the molecular formula C57H113NO5 and a molecular weight of 892.53 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide.

Molecular Properties

• Compound Name: (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
• PubChem CID: 138232769
• Molecular Formula: C57H113NO5
• Molecular Weight: 892.53 g/mol
• Exact Mass: 891.86
• IUPAC Name: (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H113NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-55(61)57(63)58-53(52-59)56(62)54(60)50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,53-56,59-62H,3-26,29-52H2,1-2H3,(H,58,63)/b28-27-
• InChIKey: OZKQILJODYWIHB-DQSJHHFOSA-N
• XLogP: 16.48
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.53
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide?

The IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide (CID 138232769) is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide.

What is the SMILES notation for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide?

The canonical SMILES for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide?

The InChIKey is OZKQILJODYWIHB-DQSJHHFOSA-N. The full InChI is InChI=1S/C57H113NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-55(61)57(63)58-53(52-59)56(62)54(60)50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,53-56,59-62H,3-26,29-52H2,1-2H3,(H,58,63)/b28-27-.

What are the key properties of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide?

(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide has a molecular weight of 892.53 g/mol, XLogP of 16.48, 53 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide is sourced from PubChem (CID 138232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).