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

C41H81N3O6 — CID 18634188

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

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide (PubChem CID 18634188) has the molecular formula C41H81N3O6 and a molecular weight of 712.11 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide
• PubChem CID: 18634188
• Molecular Formula: C41H81N3O6
• Molecular Weight: 712.11 g/mol
• Exact Mass: 711.61
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC
• InChI: InChI=1S/C41H81N3O6/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32-44(37(47)31-29-27-25-23-21-15-13-11-9-7-5-2)41-38(43-36(46)33-42-3)40(49)39(48)35(34-45)50-41/h35,38-42,45,48-49H,4-34H2,1-3H3,(H,43,46)/t35-,38-,39-,40-,41-/m1/s1
• InChIKey: NQICIOFPQWJWDI-MQVGEMBTSA-N
• XLogP: 7.92
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.11
LogP ≤ 5	7.92
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-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide (CID 18634188) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide.

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

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

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

The InChIKey is NQICIOFPQWJWDI-MQVGEMBTSA-N. The full InChI is InChI=1S/C41H81N3O6/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32-44(37(47)31-29-27-25-23-21-15-13-11-9-7-5-2)41-38(43-36(46)33-42-3)40(49)39(48)35(34-45)50-41/h35,38-42,45,48-49H,4-34H2,1-3H3,(H,43,46)/t35-,38-,39-,40-,41-/m1/s1.

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

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide has a molecular weight of 712.11 g/mol, XLogP of 7.92, 34 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(methylamino)acetyl]amino]oxan-2-yl]-N-octadecyltetradecanamide is sourced from PubChem (CID 18634188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).