N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide

C32H61NO12 — CID 100939598

About N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide

N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide (PubChem CID 100939598) has the molecular formula C32H61NO12 and a molecular weight of 651.83 g/mol. Its IUPAC name is N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
• PubChem CID: 100939598
• Molecular Formula: C32H61NO12
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.42
• IUPAC Name: N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H61NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(36)33-18-15-16-19-42-31-29(41)27(39)30(23(21-35)44-31)45-32-28(40)26(38)25(37)22(20-34)43-32/h22-23,25-32,34-35,37-41H,2-21H2,1H3,(H,33,36)/t22-,23-,25+,26+,27-,28-,29-,30-,31-,32+/m1/s1
• InChIKey: KJKRUKVIOSJXLD-OGKUTXRESA-N
• XLogP: 1.00
• TPSA: 207.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide (CID 100939598) is N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide.

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

The canonical SMILES for N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is KJKRUKVIOSJXLD-OGKUTXRESA-N. The full InChI is InChI=1S/C32H61NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(36)33-18-15-16-19-42-31-29(41)27(39)30(23(21-35)44-31)45-32-28(40)26(38)25(37)22(20-34)43-32/h22-23,25-32,34-35,37-41H,2-21H2,1H3,(H,33,36)/t22-,23-,25+,26+,27-,28-,29-,30-,31-,32+/m1/s1.

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

N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide has a molecular weight of 651.83 g/mol, XLogP of 1.00, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide is sourced from PubChem (CID 100939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).