N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide

C47H91NO10 — CID 138312166

About N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide (PubChem CID 138312166) has the molecular formula C47H91NO10 and a molecular weight of 830.24 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide
• PubChem CID: 138312166
• Molecular Formula: C47H91NO10
• Molecular Weight: 830.24 g/mol
• Exact Mass: 829.66
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide
• SMILES: CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H91NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-12-10-8-6-4-2/h12,28,38-45,47,49-55H,3-11,13-27,29-37H2,1-2H3,(H,48,56)/b28-12+
• InChIKey: ZFEITIRSHPQGBH-KVSWJAHQSA-N
• XLogP: 8.06
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.24
LogP ≤ 5	8.06
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide (CID 138312166) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide.

What is the SMILES notation for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide?

The canonical SMILES for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide is CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide?

The InChIKey is ZFEITIRSHPQGBH-KVSWJAHQSA-N. The full InChI is InChI=1S/C47H91NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-12-10-8-6-4-2/h12,28,38-45,47,49-55H,3-11,13-27,29-37H2,1-2H3,(H,48,56)/b28-12+.

What are the key properties of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide?

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide has a molecular weight of 830.24 g/mol, XLogP of 8.06, 40 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide is sourced from PubChem (CID 138312166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).