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

C44H87NO10 — CID 138237778

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide (PubChem CID 138237778) has the molecular formula C44H87NO10 and a molecular weight of 790.18 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide
• PubChem CID: 138237778
• Molecular Formula: C44H87NO10
• Molecular Weight: 790.18 g/mol
• Exact Mass: 789.63
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87NO10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35-42,44,46-52H,3-34H2,1-2H3,(H,45,53)
• InChIKey: POTNEYXSKGHEJO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.18
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide (CID 138237778) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide is CCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC.

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

The InChIKey is POTNEYXSKGHEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(47)39(49)35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)45-43(53)37(48)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35-42,44,46-52H,3-34H2,1-2H3,(H,45,53).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide has a molecular weight of 790.18 g/mol, XLogP of 7.11, 38 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]-2-hydroxyheptadecanamide is sourced from PubChem (CID 138237778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).