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

C54H104N2O15 — CID 163116441

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

N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide (PubChem CID 163116441) has the molecular formula C54H104N2O15 and a molecular weight of 1021.42 g/mol. Its IUPAC name is N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide.

Molecular Properties

• Compound Name: N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide
• PubChem CID: 163116441
• Molecular Formula: C54H104N2O15
• Molecular Weight: 1021.42 g/mol
• Exact Mass: 1020.74
• IUPAC Name: N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C54H104N2O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-42(61)52(67)56-40(46(62)41(60)33-30-27-24-21-19-18-20-23-26-29-32-38(2)3)37-68-54-50(66)49(65)51(44(36-58)70-54)71-53-45(55-39(4)59)48(64)47(63)43(35-57)69-53/h38,40-51,53-54,57-58,60-66H,5-37H2,1-4H3,(H,55,59)(H,56,67)
• InChIKey: ZYPHSESJMJRKHV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 277.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.42
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide?

The IUPAC name of N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide (CID 163116441) is N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide.

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

The canonical SMILES for N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide is CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCC(C)C.

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

The InChIKey is ZYPHSESJMJRKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-42(61)52(67)56-40(46(62)41(60)33-30-27-24-21-19-18-20-23-26-29-32-38(2)3)37-68-54-50(66)49(65)51(44(36-58)70-54)71-53-45(55-39(4)59)48(64)47(63)43(35-57)69-53/h38,40-51,53-54,57-58,60-66H,5-37H2,1-4H3,(H,55,59)(H,56,67).

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

N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide has a molecular weight of 1021.42 g/mol, XLogP of 5.72, 43 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-17-methyloctadecan-2-yl]-2-hydroxyhenicosanamide is sourced from PubChem (CID 163116441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).