N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide

C42H81NO8 — CID 67661501

About N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide (PubChem CID 67661501) has the molecular formula C42H81NO8 and a molecular weight of 728.11 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide
• PubChem CID: 67661501
• Molecular Formula: C42H81NO8
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.60
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(45)35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
• InChIKey: RWHHCUVVEWZOOW-DYJXBSQNSA-N
• XLogP: 8.17
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide (CID 67661501) is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide.

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

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is RWHHCUVVEWZOOW-DYJXBSQNSA-N. The full InChI is InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(45)35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1.

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

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide has a molecular weight of 728.11 g/mol, XLogP of 8.17, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 67661501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).