2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide

C40H77NO9 — CID 162861577

About 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide (PubChem CID 162861577) has the molecular formula C40H77NO9 and a molecular weight of 716.05 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide
• PubChem CID: 162861577
• Molecular Formula: C40H77NO9
• Molecular Weight: 716.05 g/mol
• Exact Mass: 715.56
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide
• SMILES: CCCCCCCCC=CCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,32-38,40,42-47H,3-16,18,20-31H2,1-2H3,(H,41,48)
• InChIKey: JPWSMEVILFPZHI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.05
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide (CID 162861577) is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide is CCCCCCCCC=CCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide?

The InChIKey is JPWSMEVILFPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,32-38,40,42-47H,3-16,18,20-31H2,1-2H3,(H,41,48).

What are the key properties of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide?

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide has a molecular weight of 716.05 g/mol, XLogP of 6.36, 33 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-en-2-yl]hexadecanamide is sourced from PubChem (CID 162861577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).