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]-2,2-diphenylacetamide

C38H59NO9 — CID 23726119

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]-2,2-diphenylacetamide

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]-2,2-diphenylacetamide (PubChem CID 23726119) has the molecular formula C38H59NO9 and a molecular weight of 673.89 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]-2,2-diphenylacetamide.

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]-2,2-diphenylacetamide
• PubChem CID: 23726119
• Molecular Formula: C38H59NO9
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.42
• 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]-2,2-diphenylacetamide
• 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)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H59NO9/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30(41)33(42)29(26-47-38-36(45)35(44)34(43)31(25-40)48-38)39-37(46)32(27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,29-36,38,40-45H,2-12,19,24-26H2,1H3,(H,39,46)/t29-,30+,31+,33-,34-,35-,36+,38-/m0/s1
• InChIKey: NLXVQABVERWCGE-KSYYZUKLSA-N
• XLogP: 3.93
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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]-2,2-diphenylacetamide?

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]-2,2-diphenylacetamide (CID 23726119) 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]-2,2-diphenylacetamide.

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]-2,2-diphenylacetamide?

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]-2,2-diphenylacetamide 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)C(c1ccccc1)c1ccccc1.

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]-2,2-diphenylacetamide?

The InChIKey is NLXVQABVERWCGE-KSYYZUKLSA-N. The full InChI is InChI=1S/C38H59NO9/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30(41)33(42)29(26-47-38-36(45)35(44)34(43)31(25-40)48-38)39-37(46)32(27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,29-36,38,40-45H,2-12,19,24-26H2,1H3,(H,39,46)/t29-,30+,31+,33-,34-,35-,36+,38-/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]-2,2-diphenylacetamide?

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]-2,2-diphenylacetamide has a molecular weight of 673.89 g/mol, XLogP of 3.93, 23 rotatable bonds, 7 hydrogen bond donors, and 9 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]-2,2-diphenylacetamide is sourced from PubChem (CID 23726119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).