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

C46H89NO8 — CID 138224108

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide (PubChem CID 138224108) has the molecular formula C46H89NO8 and a molecular weight of 784.22 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]heptadecanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide
• PubChem CID: 138224108
• Molecular Formula: C46H89NO8
• Molecular Weight: 784.22 g/mol
• Exact Mass: 783.66
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(49)39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)47-42(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+
• InChIKey: NYNGEHDIVTUBPQ-LAPDZXRHSA-N
• XLogP: 9.73
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.22
LogP ≤ 5	9.73
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]heptadecanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide (CID 138224108) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide.

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]heptadecanamide?

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

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

The InChIKey is NYNGEHDIVTUBPQ-LAPDZXRHSA-N. The full InChI is InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(49)39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)47-42(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+.

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]heptadecanamide?

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide has a molecular weight of 784.22 g/mol, XLogP of 9.73, 39 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]heptadecanamide is sourced from PubChem (CID 138224108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).