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

C49H93NO10 — CID 162918511

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide (PubChem CID 162918511) has the molecular formula C49H93NO10 and a molecular weight of 856.28 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide
• PubChem CID: 162918511
• Molecular Formula: C49H93NO10
• Molecular Weight: 856.28 g/mol
• Exact Mass: 855.68
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide
• SMILES: CCCCCC=CCC=CCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,26,28,40-47,49,51-57H,3-11,13,15-25,27,29-39H2,1-2H3,(H,50,58)
• InChIKey: YGOOIZAMXUCXLL-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.28
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide (CID 162918511) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide.

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

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

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

The InChIKey is YGOOIZAMXUCXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,26,28,40-47,49,51-57H,3-11,13,15-25,27,29-39H2,1-2H3,(H,50,58).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide has a molecular weight of 856.28 g/mol, XLogP of 8.62, 41 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dien-2-yl]-2-hydroxypentacosanamide is sourced from PubChem (CID 162918511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).