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

C71H137NO13 — CID 165308336

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

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriacont-4-en-2-yl]henicosanamide (PubChem CID 165308336) has the molecular formula C71H137NO13 and a molecular weight of 1212.87 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-hydroxyoctatriacont-4-en-2-yl]henicosanamide.

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide
• PubChem CID: 165308336
• Molecular Formula: C71H137NO13
• Molecular Weight: 1212.87 g/mol
• Exact Mass: 1212.01
• 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-hydroxyoctatriacont-4-en-2-yl]henicosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(75)59(72-63(76)55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2)58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71/h52,54,59-62,64-71,73-75,77-81H,3-51,53,55-58H2,1-2H3,(H,72,76)/b54-52+
• InChIKey: VGKVNQBNDIWWNC-LTVAWKPISA-N
• XLogP: 14.96
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 61
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.87
LogP ≤ 5	14.96
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-hydroxyoctatriacont-4-en-2-yl]henicosanamide?

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide (CID 165308336) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriacont-4-en-2-yl]henicosanamide.

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide?

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC.

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide?

The InChIKey is VGKVNQBNDIWWNC-LTVAWKPISA-N. The full InChI is InChI=1S/C71H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(75)59(72-63(76)55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2)58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71/h52,54,59-62,64-71,73-75,77-81H,3-51,53,55-58H2,1-2H3,(H,72,76)/b54-52+.

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-hydroxyoctatriacont-4-en-2-yl]henicosanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriacont-4-en-2-yl]henicosanamide has a molecular weight of 1212.87 g/mol, XLogP of 14.96, 61 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-hydroxyoctatriacont-4-en-2-yl]henicosanamide is sourced from PubChem (CID 165308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).