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

C64H121NO8 — CID 138204665

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide (PubChem CID 138204665) has the molecular formula C64H121NO8 and a molecular weight of 1032.67 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide
• PubChem CID: 138204665
• Molecular Formula: C64H121NO8
• Molecular Weight: 1032.67 g/mol
• Exact Mass: 1031.91
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H121NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h16,18,43,45,51,53,57-59,61-64,66-67,69-71H,3-15,17,19-42,44,46-50,52,54-56H2,1-2H3,(H,65,68)/b18-16+,45-43+,53-51+
• InChIKey: LPZYHIZNPWCVAC-COANMYCBSA-N
• XLogP: 16.30
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.67
LogP ≤ 5	16.30
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]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide (CID 138204665) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide.

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

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

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

The InChIKey is LPZYHIZNPWCVAC-COANMYCBSA-N. The full InChI is InChI=1S/C64H121NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h16,18,43,45,51,53,57-59,61-64,66-67,69-71H,3-15,17,19-42,44,46-50,52,54-56H2,1-2H3,(H,65,68)/b18-16+,45-43+,53-51+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide has a molecular weight of 1032.67 g/mol, XLogP of 16.30, 55 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]oxyicosa-4,8,12-trien-2-yl]octatriacontanamide is sourced from PubChem (CID 138204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).