(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide

C58H107NO8 — CID 138268532

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide (PubChem CID 138268532) has the molecular formula C58H107NO8 and a molecular weight of 946.49 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide
• PubChem CID: 138268532
• Molecular Formula: C58H107NO8
• Molecular Weight: 946.49 g/mol
• Exact Mass: 945.80
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H107NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-52(61)51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)59-54(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h24,29-31,37,39,45,47,51-53,55-58,60-61,63-65H,3-23,25-28,32-36,38,40-44,46,48-50H2,1-2H3,(H,59,62)/b30-24-,31-29+,39-37+,47-45+
• InChIKey: TZJPQJZTUUNDNY-KJVRANDWSA-N
• XLogP: 13.74
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.49
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide (CID 138268532) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide?

The InChIKey is TZJPQJZTUUNDNY-KJVRANDWSA-N. The full InChI is InChI=1S/C58H107NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-52(61)51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)59-54(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h24,29-31,37,39,45,47,51-53,55-58,60-61,63-65H,3-23,25-28,32-36,38,40-44,46,48-50H2,1-2H3,(H,59,62)/b30-24-,31-29+,39-37+,47-45+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide has a molecular weight of 946.49 g/mol, XLogP of 13.74, 48 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8,12-trien-2-yl]tricos-11-enamide is sourced from PubChem (CID 138268532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).