(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide

C46H89NO10 — CID 138236292

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide (PubChem CID 138236292) has the molecular formula C46H89NO10 and a molecular weight of 816.21 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide
• PubChem CID: 138236292
• Molecular Formula: C46H89NO10
• Molecular Weight: 816.21 g/mol
• Exact Mass: 815.65
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide
• SMILES: CCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(49)41(51)37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)47-45(55)39(50)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,37-44,46,48-54H,3-13,15,17-36H2,1-2H3,(H,47,55)/b16-14-
• InChIKey: PKHDMJZDKNZEPP-PEZBUJJGSA-N
• XLogP: 7.67
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.21
LogP ≤ 5	7.67
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 (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide (CID 138236292) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide is CCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide?

The InChIKey is PKHDMJZDKNZEPP-PEZBUJJGSA-N. The full InChI is InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(49)41(51)37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)47-45(55)39(50)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,37-44,46,48-54H,3-13,15,17-36H2,1-2H3,(H,47,55)/b16-14-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide has a molecular weight of 816.21 g/mol, XLogP of 7.67, 39 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyoctadec-11-enamide is sourced from PubChem (CID 138236292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).