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

C49H97NO10 — CID 138240248

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide (PubChem CID 138240248) has the molecular formula C49H97NO10 and a molecular weight of 860.31 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide
• PubChem CID: 138240248
• Molecular Formula: C49H97NO10
• Molecular Weight: 860.31 g/mol
• Exact Mass: 859.71
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C49H97NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(52)44(54)40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)50-48(58)42(53)37-35-33-31-28-14-12-10-8-6-4-2/h40-47,49,51-57H,3-39H2,1-2H3,(H,50,58)
• InChIKey: PWCOGKQPFWTMJY-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.31
LogP ≤ 5	9.06
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]oxynonacosan-2-yl]-2-hydroxytetradecanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide (CID 138240248) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCC.

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

The InChIKey is PWCOGKQPFWTMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(52)44(54)40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)50-48(58)42(53)37-35-33-31-28-14-12-10-8-6-4-2/h40-47,49,51-57H,3-39H2,1-2H3,(H,50,58).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide has a molecular weight of 860.31 g/mol, XLogP of 9.06, 43 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]oxynonacosan-2-yl]-2-hydroxytetradecanamide is sourced from PubChem (CID 138240248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).