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

C49H96N2O10 — CID 10033591

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

(2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide (PubChem CID 10033591) has the molecular formula C49H96N2O10 and a molecular weight of 873.31 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide
• PubChem CID: 10033591
• Molecular Formula: C49H96N2O10
• Molecular Weight: 873.31 g/mol
• Exact Mass: 872.71
• IUPAC Name: (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=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/C49H96N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-42(55)48(59)51-40(37-60-49-44(50-39(4)53)47(58)46(57)43(36-52)61-49)45(56)41(54)34-31-28-25-22-20-19-21-24-27-30-33-38(2)3/h38,40-47,49,52,54-58H,5-37H2,1-4H3,(H,50,53)(H,51,59)/t40-,41+,42+,43+,44+,45-,46+,47+,49+/m0/s1
• InChIKey: JIULYTZUDMNSDU-UBQTUZBJSA-N
• XLogP: 8.28
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.31
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	8
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 (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide (CID 10033591) is (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide.

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

The canonical SMILES for (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide is CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=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 (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide?

The InChIKey is JIULYTZUDMNSDU-UBQTUZBJSA-N. The full InChI is InChI=1S/C49H96N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-42(55)48(59)51-40(37-60-49-44(50-39(4)53)47(58)46(57)43(36-52)61-49)45(56)41(54)34-31-28-25-22-20-19-21-24-27-30-33-38(2)3/h38,40-47,49,52,54-58H,5-37H2,1-4H3,(H,50,53)(H,51,59)/t40-,41+,42+,43+,44+,45-,46+,47+,49+/m0/s1.

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

(2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide has a molecular weight of 873.31 g/mol, XLogP of 8.28, 41 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S,4R)-1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxydocosanamide is sourced from PubChem (CID 10033591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).