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

C43H83NO10 — CID 138207789

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide (PubChem CID 138207789) has the molecular formula C43H83NO10 and a molecular weight of 774.13 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide
• PubChem CID: 138207789
• Molecular Formula: C43H83NO10
• Molecular Weight: 774.13 g/mol
• Exact Mass: 773.60
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide
• SMILES: CCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H83NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(47)42(52)44-34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)38(48)35(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,34-41,43,45-51H,3-21,23,25-33H2,1-2H3,(H,44,52)/b24-22+
• InChIKey: LZIRLPFIGJHHCY-ZNTNEXAZSA-N
• XLogP: 6.50
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.13
LogP ≤ 5	6.50
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]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide (CID 138207789) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide.

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

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

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

The InChIKey is LZIRLPFIGJHHCY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C43H83NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(47)42(52)44-34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)38(48)35(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,34-41,43,45-51H,3-21,23,25-33H2,1-2H3,(H,44,52)/b24-22+.

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide has a molecular weight of 774.13 g/mol, XLogP of 6.50, 36 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]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide is sourced from PubChem (CID 138207789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).