N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide

C43H83NO10 — CID 74000154

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide (PubChem CID 74000154) has the molecular formula C43H83NO10 and a molecular weight of 774.13 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide
• PubChem CID: 74000154
• Molecular Formula: C43H83NO10
• Molecular Weight: 774.13 g/mol
• Exact Mass: 773.60
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide
• SMILES: CCCCCCCCC=CCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H83NO10/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-35(46)38(48)34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)44-42(52)36(47)31-29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34-41,43,45-51H,3-15,18-33H2,1-2H3,(H,44,52)
• InChIKey: NCGMZVQKOZPFOB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide (CID 74000154) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide.

What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide?

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide is CCCCCCCCC=CCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC.

What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide?

The InChIKey is NCGMZVQKOZPFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO10/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-35(46)38(48)34(33-53-43-41(51)40(50)39(49)37(32-45)54-43)44-42(52)36(47)31-29-27-25-23-20-14-12-10-8-6-4-2/h16-17,34-41,43,45-51H,3-15,18-33H2,1-2H3,(H,44,52).

What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide?

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide has a molecular weight of 774.13 g/mol, XLogP of 6.50, 36 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]oxydocos-13-en-2-yl]-2-hydroxypentadecanamide is sourced from PubChem (CID 74000154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).