N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide

C43H81NO13 — CID 165221961

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide (PubChem CID 165221961) has the molecular formula C43H81NO13 and a molecular weight of 820.11 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide
• PubChem CID: 165221961
• Molecular Formula: C43H81NO13
• Molecular Weight: 820.11 g/mol
• Exact Mass: 819.57
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC
• InChI: InChI=1S/C43H81NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(47)31(44-35(48)4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h26-27,31-34,36-43,45-47,49-53H,3-25,28-30H2,1-2H3,(H,44,48)/b27-26+
• InChIKey: HIPIGRLHSHGQMW-CYYJNZCTSA-N
• XLogP: 4.04
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.11
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide (CID 165221961) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide.

What is the SMILES notation for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide?

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide?

The InChIKey is HIPIGRLHSHGQMW-CYYJNZCTSA-N. The full InChI is InChI=1S/C43H81NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(47)31(44-35(48)4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h26-27,31-34,36-43,45-47,49-53H,3-25,28-30H2,1-2H3,(H,44,48)/b27-26+.

What are the key properties of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide has a molecular weight of 820.11 g/mol, XLogP of 4.04, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]propanamide is sourced from PubChem (CID 165221961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).