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

C70H139NO8 — CID 138147236

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide (PubChem CID 138147236) has the molecular formula C70H139NO8 and a molecular weight of 1122.88 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide
• PubChem CID: 138147236
• Molecular Formula: C70H139NO8
• Molecular Weight: 1122.88 g/mol
• Exact Mass: 1122.05
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H139NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h63-65,67-70,72-73,75-77H,3-62H2,1-2H3,(H,71,74)
• InChIKey: DTJIOAPBDXJINQ-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 64
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.88
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide (CID 138147236) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide.

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

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

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

The InChIKey is DTJIOAPBDXJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H139NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h63-65,67-70,72-73,75-77H,3-62H2,1-2H3,(H,71,74).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide has a molecular weight of 1122.88 g/mol, XLogP of 19.31, 64 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentatriacontanamide is sourced from PubChem (CID 138147236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).