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

C40H79NO8 — CID 133016676

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide (PubChem CID 133016676) has the molecular formula C40H79NO8 and a molecular weight of 702.07 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide
• PubChem CID: 133016676
• Molecular Formula: C40H79NO8
• Molecular Weight: 702.07 g/mol
• Exact Mass: 701.58
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(44)41-33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)34(43)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)
• InChIKey: ONBXCEQMDYEDFN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.07
LogP ≤ 5	7.61
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]oxyheptadecan-2-yl]heptadecanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide (CID 133016676) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide.

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

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

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

The InChIKey is ONBXCEQMDYEDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(44)41-33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)34(43)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]heptadecanamide has a molecular weight of 702.07 g/mol, XLogP of 7.61, 34 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]oxyheptadecan-2-yl]heptadecanamide is sourced from PubChem (CID 133016676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).