(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide

C51H97NO8 — CID 164504619

About (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide (PubChem CID 164504619) has the molecular formula C51H97NO8 and a molecular weight of 852.34 g/mol. Its IUPAC name is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide
• PubChem CID: 164504619
• Molecular Formula: C51H97NO8
• Molecular Weight: 852.34 g/mol
• Exact Mass: 851.72
• IUPAC Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(54)44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)52-47(55)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,44-46,48-51,53-54,56-58H,3-13,15,17-19,21,23-43H2,1-2H3,(H,52,55)/b16-14-,22-20-
• InChIKey: ZOIMIOVCBOKBCY-DYMXKLMASA-N
• XLogP: 11.45
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.34
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide (CID 164504619) is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide?

The InChIKey is ZOIMIOVCBOKBCY-DYMXKLMASA-N. The full InChI is InChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(54)44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)52-47(55)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,44-46,48-51,53-54,56-58H,3-13,15,17-19,21,23-43H2,1-2H3,(H,52,55)/b16-14-,22-20-.

What are the key properties of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide?

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide has a molecular weight of 852.34 g/mol, XLogP of 11.45, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]henicosa-11,14-dienamide is sourced from PubChem (CID 164504619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).