2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide

C48H91NO9 — CID 162927584

About 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide (PubChem CID 162927584) has the molecular formula C48H91NO9 and a molecular weight of 826.25 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide
• PubChem CID: 162927584
• Molecular Formula: C48H91NO9
• Molecular Weight: 826.25 g/mol
• Exact Mass: 825.67
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide
• SMILES: CCCCCC=CCC=CCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,40-46,48,50-55H,3-11,13,15-23,25,27-39H2,1-2H3,(H,49,56)
• InChIKey: AKJFWYARNWIIBW-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.25
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide (CID 162927584) is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide is CCCCCC=CCC=CCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide?

The InChIKey is AKJFWYARNWIIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,40-46,48,50-55H,3-11,13,15-23,25,27-39H2,1-2H3,(H,49,56).

What are the key properties of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide?

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide has a molecular weight of 826.25 g/mol, XLogP of 9.25, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]tetracosanamide is sourced from PubChem (CID 162927584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).