N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide

C39H75NO11 — CID 164916376

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide (PubChem CID 164916376) has the molecular formula C39H75NO11 and a molecular weight of 734.02 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide
• PubChem CID: 164916376
• Molecular Formula: C39H75NO11
• Molecular Weight: 734.02 g/mol
• Exact Mass: 733.53
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCOCCC1CCOCC1
• InChI: InChI=1S/C39H75NO11/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-32(42)35(44)31(29-50-39-38(47)37(46)36(45)33(28-41)51-39)40-34(43)20-17-14-12-15-18-24-48-25-21-30-22-26-49-27-23-30/h30-33,35-39,41-42,44-47H,2-29H2,1H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
• InChIKey: ZRDUIECNKUUOEY-CLTBVUQJSA-N
• XLogP: 4.27
• TPSA: 187.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide (CID 164916376) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCOCCC1CCOCC1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide?

The InChIKey is ZRDUIECNKUUOEY-CLTBVUQJSA-N. The full InChI is InChI=1S/C39H75NO11/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-32(42)35(44)31(29-50-39-38(47)37(46)36(45)33(28-41)51-39)40-34(43)20-17-14-12-15-18-24-48-25-21-30-22-26-49-27-23-30/h30-33,35-39,41-42,44-47H,2-29H2,1H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide has a molecular weight of 734.02 g/mol, XLogP of 4.27, 31 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-[2-(oxan-4-yl)ethoxy]octanamide is sourced from PubChem (CID 164916376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).