N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide

C40H79NO10 — CID 138172762

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide (PubChem CID 138172762) has the molecular formula C40H79NO10 and a molecular weight of 734.07 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide
• PubChem CID: 138172762
• Molecular Formula: C40H79NO10
• Molecular Weight: 734.07 g/mol
• Exact Mass: 733.57
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C40H79NO10/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/h31-38,40,42-48H,3-30H2,1-2H3,(H,41,49)
• InChIKey: HUWUBYWGZHLPHI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide (CID 138172762) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide.

What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide?

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide is CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC.

What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide?

The InChIKey is HUWUBYWGZHLPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO10/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/h31-38,40,42-48H,3-30H2,1-2H3,(H,41,49).

What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide?

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide has a molecular weight of 734.07 g/mol, XLogP of 5.55, 34 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]-2-hydroxyicosanamide is sourced from PubChem (CID 138172762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).