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

C67H129NO8 — CID 138317593

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide (PubChem CID 138317593) has the molecular formula C67H129NO8 and a molecular weight of 1076.77 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide
• PubChem CID: 138317593
• Molecular Formula: C67H129NO8
• Molecular Weight: 1076.77 g/mol
• Exact Mass: 1075.97
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,60-62,64-67,69-70,72-74H,3-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b48-46+,56-54+
• InChIKey: ZVSSEDPXZXRTIC-UCNCTEDSSA-N
• XLogP: 17.70
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.77
LogP ≤ 5	17.70
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide?

The IUPAC name of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide (CID 138317593) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide.

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

The canonical SMILES for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide is CCCCCCCCCCCCCCCCCCC/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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide?

The InChIKey is ZVSSEDPXZXRTIC-UCNCTEDSSA-N. The full InChI is InChI=1S/C67H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,60-62,64-67,69-70,72-74H,3-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b48-46+,56-54+.

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide has a molecular weight of 1076.77 g/mol, XLogP of 17.70, 59 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tritriacontanamide is sourced from PubChem (CID 138317593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).