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

C41H81NO8 — CID 133016852

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide (PubChem CID 133016852) has the molecular formula C41H81NO8 and a molecular weight of 716.10 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
• PubChem CID: 133016852
• Molecular Formula: C41H81NO8
• Molecular Weight: 716.10 g/mol
• Exact Mass: 715.60
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H81NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(44)34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)42-37(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38-41,43-44,46-48H,3-33H2,1-2H3,(H,42,45)
• InChIKey: IBXYKGVBKXJDFE-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.10
LogP ≤ 5	8.00
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]oxynonadecan-2-yl]hexadecanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide (CID 133016852) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide.

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

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is IBXYKGVBKXJDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(44)34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)42-37(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38-41,43-44,46-48H,3-33H2,1-2H3,(H,42,45).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide has a molecular weight of 716.10 g/mol, XLogP of 8.00, 35 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]oxynonadecan-2-yl]hexadecanamide is sourced from PubChem (CID 133016852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).