(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide

C40H75NO10 — CID 138292247

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide (PubChem CID 138292247) has the molecular formula C40H75NO10 and a molecular weight of 730.04 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide
• PubChem CID: 138292247
• Molecular Formula: C40H75NO10
• Molecular Weight: 730.04 g/mol
• Exact Mass: 729.54
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide
• SMILES: CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C40H75NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33(44)39(49)41-31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)35(45)32(43)27-25-23-21-12-10-8-6-4-2/h12,15-16,21,31-38,40,42-48H,3-11,13-14,17-20,22-30H2,1-2H3,(H,41,49)/b16-15-,21-12+
• InChIKey: WVJVFYBYBPGLJB-WQZZQLBGSA-N
• XLogP: 5.10
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.04
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide (CID 138292247) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide is CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide?

The InChIKey is WVJVFYBYBPGLJB-WQZZQLBGSA-N. The full InChI is InChI=1S/C40H75NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33(44)39(49)41-31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)35(45)32(43)27-25-23-21-12-10-8-6-4-2/h12,15-16,21,31-38,40,42-48H,3-11,13-14,17-20,22-30H2,1-2H3,(H,41,49)/b16-15-,21-12+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide has a molecular weight of 730.04 g/mol, XLogP of 5.10, 32 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyicos-11-enamide is sourced from PubChem (CID 138292247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).