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]-22-(oxetan-3-yl)docosanamide

C49H95NO10 — CID 164916335

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]-22-(oxetan-3-yl)docosanamide

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]-22-(oxetan-3-yl)docosanamide (PubChem CID 164916335) has the molecular formula C49H95NO10 and a molecular weight of 858.30 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]-22-(oxetan-3-yl)docosanamide.

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]-22-(oxetan-3-yl)docosanamide
• PubChem CID: 164916335
• Molecular Formula: C49H95NO10
• Molecular Weight: 858.30 g/mol
• Exact Mass: 857.70
• 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]-22-(oxetan-3-yl)docosanamide
• 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)CCCCCCCCCCCCCCCCCCCCCC1COC1
• InChI: InChI=1S/C49H95NO10/c1-2-3-4-5-6-7-8-19-22-25-28-31-34-42(52)45(54)41(39-59-49-48(57)47(56)46(55)43(36-51)60-49)50-44(53)35-32-29-26-23-20-17-15-13-11-9-10-12-14-16-18-21-24-27-30-33-40-37-58-38-40/h40-43,45-49,51-52,54-57H,2-39H2,1H3,(H,50,53)/t41-,42+,43+,45-,46-,47-,48+,49-/m0/s1
• InChIKey: UKKCVYNQMMXGTH-XAPODPEKSA-N
• XLogP: 8.94
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.30
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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]-22-(oxetan-3-yl)docosanamide?

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]-22-(oxetan-3-yl)docosanamide (CID 164916335) 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]-22-(oxetan-3-yl)docosanamide.

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]-22-(oxetan-3-yl)docosanamide?

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]-22-(oxetan-3-yl)docosanamide 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)CCCCCCCCCCCCCCCCCCCCCC1COC1.

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]-22-(oxetan-3-yl)docosanamide?

The InChIKey is UKKCVYNQMMXGTH-XAPODPEKSA-N. The full InChI is InChI=1S/C49H95NO10/c1-2-3-4-5-6-7-8-19-22-25-28-31-34-42(52)45(54)41(39-59-49-48(57)47(56)46(55)43(36-51)60-49)50-44(53)35-32-29-26-23-20-17-15-13-11-9-10-12-14-16-18-21-24-27-30-33-40-37-58-38-40/h40-43,45-49,51-52,54-57H,2-39H2,1H3,(H,50,53)/t41-,42+,43+,45-,46-,47-,48+,49-/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]-22-(oxetan-3-yl)docosanamide?

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]-22-(oxetan-3-yl)docosanamide has a molecular weight of 858.30 g/mol, XLogP of 8.94, 42 rotatable bonds, 7 hydrogen bond donors, and 10 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]-22-(oxetan-3-yl)docosanamide is sourced from PubChem (CID 164916335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).