(13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide

C54H97NO8 — CID 138158394

About (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide

(13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide (PubChem CID 138158394) has the molecular formula C54H97NO8 and a molecular weight of 888.37 g/mol. Its IUPAC name is (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide
• PubChem CID: 138158394
• Molecular Formula: C54H97NO8
• Molecular Weight: 888.37 g/mol
• Exact Mass: 887.72
• IUPAC Name: (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C54H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48(57)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h16,18,21-22,24-25,33,35,41,43,47-49,51-54,56-57,59-61H,3-15,17,19-20,23,26-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b18-16+,22-21-,25-24-,35-33+,43-41+
• InChIKey: GCAIIVVDXYLRTC-SSEBXDLFSA-N
• XLogP: 11.95
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.37
LogP ≤ 5	11.95
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 (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide (CID 138158394) is (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide is CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide?

The InChIKey is GCAIIVVDXYLRTC-SSEBXDLFSA-N. The full InChI is InChI=1S/C54H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-50(58)55-47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)48(57)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h16,18,21-22,24-25,33,35,41,43,47-49,51-54,56-57,59-61H,3-15,17,19-20,23,26-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b18-16+,22-21-,25-24-,35-33+,43-41+.

What are the key properties of (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide?

(13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide has a molecular weight of 888.37 g/mol, XLogP of 11.95, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octacosa-13,16-dienamide is sourced from PubChem (CID 138158394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).