N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide

C60H113NO8 — CID 138163915

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide (PubChem CID 138163915) has the molecular formula C60H113NO8 and a molecular weight of 976.56 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide
• PubChem CID: 138163915
• Molecular Formula: C60H113NO8
• Molecular Weight: 976.56 g/mol
• Exact Mass: 975.85
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h18,20,39,41,47,49,53-55,57-60,62-63,65-67H,3-17,19,21-38,40,42-46,48,50-52H2,1-2H3,(H,61,64)/b20-18+,41-39+,49-47+
• InChIKey: GTEMINWTJWAWAZ-DNXFREPNSA-N
• XLogP: 14.74
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.56
LogP ≤ 5	14.74
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 N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide (CID 138163915) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide.

What is the SMILES notation for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide?

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide?

The InChIKey is GTEMINWTJWAWAZ-DNXFREPNSA-N. The full InChI is InChI=1S/C60H113NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h18,20,39,41,47,49,53-55,57-60,62-63,65-67H,3-17,19,21-38,40,42-46,48,50-52H2,1-2H3,(H,61,64)/b20-18+,41-39+,49-47+.

What are the key properties of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide?

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide has a molecular weight of 976.56 g/mol, XLogP of 14.74, 51 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]tritriacontanamide is sourced from PubChem (CID 138163915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).