N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide

C53H99NO8 — CID 138264412

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide (PubChem CID 138264412) has the molecular formula C53H99NO8 and a molecular weight of 878.37 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide
• PubChem CID: 138264412
• Molecular Formula: C53H99NO8
• Molecular Weight: 878.37 g/mol
• Exact Mass: 877.74
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h14,16,32,34,40,42,46-48,50-53,55-56,58-60H,3-13,15,17-31,33,35-39,41,43-45H2,1-2H3,(H,54,57)/b16-14+,34-32+,42-40+
• InChIKey: SSUUFSQCYLVQPY-GHVWIKRFSA-N
• XLogP: 12.01
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.37
LogP ≤ 5	12.01
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 N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide (CID 138264412) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide.

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

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is SSUUFSQCYLVQPY-GHVWIKRFSA-N. The full InChI is InChI=1S/C53H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h14,16,32,34,40,42,46-48,50-53,55-56,58-60H,3-13,15,17-31,33,35-39,41,43-45H2,1-2H3,(H,54,57)/b16-14+,34-32+,42-40+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide has a molecular weight of 878.37 g/mol, XLogP of 12.01, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]octacosanamide is sourced from PubChem (CID 138264412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).