N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide

C42H83NO8 — CID 133017044

About N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide (PubChem CID 133017044) has the molecular formula C42H83NO8 and a molecular weight of 730.12 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide
• PubChem CID: 133017044
• Molecular Formula: C42H83NO8
• Molecular Weight: 730.12 g/mol
• Exact Mass: 729.61
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36(45)35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)
• InChIKey: QDRWALRDFBOQSN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.12
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide (CID 133017044) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide.

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

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide is CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC.

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

The InChIKey is QDRWALRDFBOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36(45)35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)43-38(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide has a molecular weight of 730.12 g/mol, XLogP of 8.39, 36 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]pentadecanamide is sourced from PubChem (CID 133017044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).