N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide

C41H81NO7 — CID 67778999

About N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide

N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide (PubChem CID 67778999) has the molecular formula C41H81NO7 and a molecular weight of 700.10 g/mol. Its IUPAC name is N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide.

Molecular Properties

• Compound Name: N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide
• PubChem CID: 67778999
• Molecular Formula: C41H81NO7
• Molecular Weight: 700.10 g/mol
• Exact Mass: 699.60
• IUPAC Name: N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCCN(CC(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H81NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(33-35(44)32-36-39(46)41(48)40(47)37(34-43)49-36)38(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,39-41,43-44,46-48H,3-34H2,1-2H3/t35?,36-,37+,39-,40+,41+/m0/s1
• InChIKey: VKOKBIGKVJJGGL-JQVOSZRMSA-N
• XLogP: 8.37
• TPSA: 130.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.10
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide?

The IUPAC name of N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide (CID 67778999) is N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide.

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

The canonical SMILES for N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide is CCCCCCCCCCCCCCCCN(CC(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is VKOKBIGKVJJGGL-JQVOSZRMSA-N. The full InChI is InChI=1S/C41H81NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(33-35(44)32-36-39(46)41(48)40(47)37(34-43)49-36)38(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,39-41,43-44,46-48H,3-34H2,1-2H3/t35?,36-,37+,39-,40+,41+/m0/s1.

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

N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide has a molecular weight of 700.10 g/mol, XLogP of 8.37, 34 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide is sourced from PubChem (CID 67778999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).