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

C70H137NO8 — CID 138242238

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide (PubChem CID 138242238) has the molecular formula C70H137NO8 and a molecular weight of 1120.86 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide
• PubChem CID: 138242238
• Molecular Formula: C70H137NO8
• Molecular Weight: 1120.86 g/mol
• Exact Mass: 1120.03
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H137NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h57,59,63-65,67-70,72-73,75-77H,3-56,58,60-62H2,1-2H3,(H,71,74)/b59-57+
• InChIKey: QCKDUCZLOQOKFF-XYXIPEAESA-N
• XLogP: 19.09
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.86
LogP ≤ 5	19.09
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]oxytetracos-4-en-2-yl]tetracontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide (CID 138242238) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide.

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

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

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

The InChIKey is QCKDUCZLOQOKFF-XYXIPEAESA-N. The full InChI is InChI=1S/C70H137NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h57,59,63-65,67-70,72-73,75-77H,3-56,58,60-62H2,1-2H3,(H,71,74)/b59-57+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]tetracontanamide has a molecular weight of 1120.86 g/mol, XLogP of 19.09, 63 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]oxytetracos-4-en-2-yl]tetracontanamide is sourced from PubChem (CID 138242238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).