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

C60H117NO10 — CID 138155165

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide (PubChem CID 138155165) has the molecular formula C60H117NO10 and a molecular weight of 1012.59 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide
• PubChem CID: 138155165
• Molecular Formula: C60H117NO10
• Molecular Weight: 1012.59 g/mol
• Exact Mass: 1011.87
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-52(63)55(65)51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)61-59(69)53(64)48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h39,41,51-58,60,62-68H,3-38,40,42-50H2,1-2H3,(H,61,69)/b41-39+
• InChIKey: FRWYXHARXKQXKI-OHYVAXEESA-N
• XLogP: 13.13
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.59
LogP ≤ 5	13.13
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]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide (CID 138155165) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide.

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

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

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

The InChIKey is FRWYXHARXKQXKI-OHYVAXEESA-N. The full InChI is InChI=1S/C60H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-52(63)55(65)51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)61-59(69)53(64)48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h39,41,51-58,60,62-68H,3-38,40,42-50H2,1-2H3,(H,61,69)/b41-39+.

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide has a molecular weight of 1012.59 g/mol, XLogP of 13.13, 53 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]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 138155165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).