N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide

C38H76N2O5 — CID 18633880

About N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide

N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide (PubChem CID 18633880) has the molecular formula C38H76N2O5 and a molecular weight of 641.04 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
• PubChem CID: 18633880
• Molecular Formula: C38H76N2O5
• Molecular Weight: 641.04 g/mol
• Exact Mass: 640.58
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C38H76N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-40(38-35(39)37(44)36(43)33(32-41)45-38)34(42)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,41,43-44H,3-32,39H2,1-2H3/t33-,35-,36-,37-,38-/m1/s1
• InChIKey: PKHZOFUUBWEECK-GEOORHAFSA-N
• XLogP: 8.54
• TPSA: 116.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.04
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide (CID 18633880) is N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide?

The InChIKey is PKHZOFUUBWEECK-GEOORHAFSA-N. The full InChI is InChI=1S/C38H76N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-40(38-35(39)37(44)36(43)33(32-41)45-38)34(42)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,41,43-44H,3-32,39H2,1-2H3/t33-,35-,36-,37-,38-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide?

N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide has a molecular weight of 641.04 g/mol, XLogP of 8.54, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide is sourced from PubChem (CID 18633880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).