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

C69H131NO8 — CID 138303147

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide (PubChem CID 138303147) has the molecular formula C69H131NO8 and a molecular weight of 1102.81 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-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]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide
• PubChem CID: 138303147
• Molecular Formula: C69H131NO8
• Molecular Weight: 1102.81 g/mol
• Exact Mass: 1101.99
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,48,50,56,58,62-64,66-69,71-72,74-76H,3-39,41,43-47,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b42-40+,50-48+,58-56+
• InChIKey: YCSBAZDWRORYQM-PSUTVUJXSA-N
• XLogP: 18.25
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.81
LogP ≤ 5	18.25
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]oxytriaconta-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]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide (CID 138303147) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-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]oxytriaconta-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]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide is CCCCCCCCCCCCCCCCC/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]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide?

The InChIKey is YCSBAZDWRORYQM-PSUTVUJXSA-N. The full InChI is InChI=1S/C69H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,48,50,56,58,62-64,66-69,71-72,74-76H,3-39,41,43-47,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b42-40+,50-48+,58-56+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide has a molecular weight of 1102.81 g/mol, XLogP of 18.25, 60 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]oxytriaconta-4,8,12-trien-2-yl]tritriacontanamide is sourced from PubChem (CID 138303147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).