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

C39H75NO8 — CID 138259660

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide (PubChem CID 138259660) has the molecular formula C39H75NO8 and a molecular weight of 686.03 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide
• PubChem CID: 138259660
• Molecular Formula: C39H75NO8
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.55
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide
• SMILES: CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(43)40-32(33(42)28-26-24-22-20-12-10-8-6-4-2)31-47-39-38(46)37(45)36(44)34(30-41)48-39/h26,28,32-34,36-39,41-42,44-46H,3-25,27,29-31H2,1-2H3,(H,40,43)/b28-26+
• InChIKey: SEGXKRBDCCBIJD-BYCLXTJYSA-N
• XLogP: 7.00
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide (CID 138259660) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide.

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

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide is CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is SEGXKRBDCCBIJD-BYCLXTJYSA-N. The full InChI is InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(43)40-32(33(42)28-26-24-22-20-12-10-8-6-4-2)31-47-39-38(46)37(45)36(44)34(30-41)48-39/h26,28,32-34,36-39,41-42,44-46H,3-25,27,29-31H2,1-2H3,(H,40,43)/b28-26+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide has a molecular weight of 686.03 g/mol, XLogP of 7.00, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]nonadecanamide is sourced from PubChem (CID 138259660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).