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

C50H95NO8 — CID 138159748

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide (PubChem CID 138159748) has the molecular formula C50H95NO8 and a molecular weight of 838.31 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide
• PubChem CID: 138159748
• Molecular Formula: C50H95NO8
• Molecular Weight: 838.31 g/mol
• Exact Mass: 837.71
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h29,31,37,39,43-45,47-50,52-53,55-57H,3-28,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b31-29+,39-37+
• InChIKey: GGGZGOZQJREULR-NBGJCBSLSA-N
• XLogP: 11.06
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.31
LogP ≤ 5	11.06
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]oxytetracosa-4,8-dien-2-yl]icosanamide?

The IUPAC name of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide (CID 138159748) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide.

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

The canonical SMILES for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide?

The InChIKey is GGGZGOZQJREULR-NBGJCBSLSA-N. The full InChI is InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h29,31,37,39,43-45,47-50,52-53,55-57H,3-28,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b31-29+,39-37+.

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]icosanamide has a molecular weight of 838.31 g/mol, XLogP of 11.06, 42 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]oxytetracosa-4,8-dien-2-yl]icosanamide is sourced from PubChem (CID 138159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).