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

C67H131NO8 — CID 138268191

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide (PubChem CID 138268191) has the molecular formula C67H131NO8 and a molecular weight of 1078.78 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide
• PubChem CID: 138268191
• Molecular Formula: C67H131NO8
• Molecular Weight: 1078.78 g/mol
• Exact Mass: 1077.99
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-22-20-18-16-14-12-10-8-6-4-2/h54,56,60-62,64-67,69-70,72-74H,3-53,55,57-59H2,1-2H3,(H,68,71)/b56-54+
• InChIKey: TYHFGSISDYHBRB-JFHLGGJVSA-N
• XLogP: 17.92
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.78
LogP ≤ 5	17.92
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]oxytricos-4-en-2-yl]octatriacontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide (CID 138268191) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide.

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

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

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

The InChIKey is TYHFGSISDYHBRB-JFHLGGJVSA-N. The full InChI is InChI=1S/C67H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-22-20-18-16-14-12-10-8-6-4-2/h54,56,60-62,64-67,69-70,72-74H,3-53,55,57-59H2,1-2H3,(H,68,71)/b56-54+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]octatriacontanamide has a molecular weight of 1078.78 g/mol, XLogP of 17.92, 60 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]oxytricos-4-en-2-yl]octatriacontanamide is sourced from PubChem (CID 138268191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).