N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

C49H96N2O9 — CID 162847361

About N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide

N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide (PubChem CID 162847361) has the molecular formula C49H96N2O9 and a molecular weight of 857.31 g/mol. Its IUPAC name is N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide
• PubChem CID: 162847361
• Molecular Formula: C49H96N2O9
• Molecular Weight: 857.31 g/mol
• Exact Mass: 856.71
• IUPAC Name: N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)[C@@H](O)[C@H](O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C49H96N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-44(55)51-41(38-59-49-45(50-40(4)53)48(58)47(57)43(37-52)60-49)46(56)42(54)35-32-29-26-23-21-20-22-25-28-31-34-39(2)3/h39,41-43,45-49,52,54,56-58H,5-38H2,1-4H3,(H,50,53)(H,51,55)/t41-,42-,43-,45+,46-,47+,48-,49+/m1/s1
• InChIKey: IWMKKWYZKOROBK-NDKGJBISSA-N
• XLogP: 9.31
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.31
LogP ≤ 5	9.31
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-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide?

The IUPAC name of N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide (CID 162847361) is N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide.

What is the SMILES notation for N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide?

The canonical SMILES for N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)[C@@H](O)[C@H](O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide?

The InChIKey is IWMKKWYZKOROBK-NDKGJBISSA-N. The full InChI is InChI=1S/C49H96N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-44(55)51-41(38-59-49-45(50-40(4)53)48(58)47(57)43(37-52)60-49)46(56)42(54)35-32-29-26-23-21-20-22-25-28-31-34-39(2)3/h39,41-43,45-49,52,54,56-58H,5-38H2,1-4H3,(H,50,53)(H,51,55)/t41-,42-,43-,45+,46-,47+,48-,49+/m1/s1.

What are the key properties of N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide?

N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide has a molecular weight of 857.31 g/mol, XLogP of 9.31, 41 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R)-1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]docosanamide is sourced from PubChem (CID 162847361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).