(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide

C59H113NO8 — CID 138276531

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide (PubChem CID 138276531) has the molecular formula C59H113NO8 and a molecular weight of 964.55 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide
• PubChem CID: 138276531
• Molecular Formula: C59H113NO8
• Molecular Weight: 964.55 g/mol
• Exact Mass: 963.85
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,46,48,52-54,56-59,61-62,64-66H,3-25,28-45,47,49-51H2,1-2H3,(H,60,63)/b27-26-,48-46+
• InChIKey: UYIMUIXHTLPSHP-GLBHIEEMSA-N
• XLogP: 14.58
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.55
LogP ≤ 5	14.58
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide (CID 138276531) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide.

What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide?

The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide?

The InChIKey is UYIMUIXHTLPSHP-GLBHIEEMSA-N. The full InChI is InChI=1S/C59H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,46,48,52-54,56-59,61-62,64-66H,3-25,28-45,47,49-51H2,1-2H3,(H,60,63)/b27-26-,48-46+.

What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide?

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide has a molecular weight of 964.55 g/mol, XLogP of 14.58, 51 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide is sourced from PubChem (CID 138276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).