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

C37H73NO8 — CID 133017040

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide (PubChem CID 133017040) has the molecular formula C37H73NO8 and a molecular weight of 659.99 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide
• PubChem CID: 133017040
• Molecular Formula: C37H73NO8
• Molecular Weight: 659.99 g/mol
• Exact Mass: 659.53
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC
• InChI: InChI=1S/C37H73NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-31(40)30(38-33(41)27-25-23-20-10-8-6-4-2)29-45-37-36(44)35(43)34(42)32(28-39)46-37/h30-32,34-37,39-40,42-44H,3-29H2,1-2H3,(H,38,41)
• InChIKey: VONJOFDGMCLCCN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.99
LogP ≤ 5	6.44
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]decanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide (CID 133017040) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide.

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

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

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

The InChIKey is VONJOFDGMCLCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-31(40)30(38-33(41)27-25-23-20-10-8-6-4-2)29-45-37-36(44)35(43)34(42)32(28-39)46-37/h30-32,34-37,39-40,42-44H,3-29H2,1-2H3,(H,38,41).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide has a molecular weight of 659.99 g/mol, XLogP of 6.44, 31 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]decanamide is sourced from PubChem (CID 133017040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).