N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide

C41H79NO8 — CID 138281596

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide (PubChem CID 138281596) has the molecular formula C41H79NO8 and a molecular weight of 714.08 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide
• PubChem CID: 138281596
• Molecular Formula: C41H79NO8
• Molecular Weight: 714.08 g/mol
• Exact Mass: 713.58
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide
• SMILES: CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h28,30,34-36,38-41,43-44,46-48H,3-27,29,31-33H2,1-2H3,(H,42,45)/b30-28+
• InChIKey: VNRQXCADLCPPSI-SJCQXOIGSA-N
• XLogP: 7.78
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.08
LogP ≤ 5	7.78
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide (CID 138281596) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide.

What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide?

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide is CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide?

The InChIKey is VNRQXCADLCPPSI-SJCQXOIGSA-N. The full InChI is InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h28,30,34-36,38-41,43-44,46-48H,3-27,29,31-33H2,1-2H3,(H,42,45)/b30-28+.

What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide?

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide has a molecular weight of 714.08 g/mol, XLogP of 7.78, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]henicosanamide is sourced from PubChem (CID 138281596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).