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

C44H87NO8 — CID 133017047

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide (PubChem CID 133017047) has the molecular formula C44H87NO8 and a molecular weight of 758.18 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide
• PubChem CID: 133017047
• Molecular Formula: C44H87NO8
• Molecular Weight: 758.18 g/mol
• Exact Mass: 757.64
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48)
• InChIKey: OPZXUAMWXLWPKX-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.18
LogP ≤ 5	9.17
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]heptadecanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide (CID 133017047) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide.

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

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

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

The InChIKey is OPZXUAMWXLWPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]heptadecanamide has a molecular weight of 758.18 g/mol, XLogP of 9.17, 38 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]heptadecanamide is sourced from PubChem (CID 133017047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).