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

C52H99NO8 — CID 138115884

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]icosanamide (PubChem CID 138115884) has the molecular formula C52H99NO8 and a molecular weight of 866.36 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-4,8-dien-2-yl]icosanamide
• PubChem CID: 138115884
• Molecular Formula: C52H99NO8
• Molecular Weight: 866.36 g/mol
• Exact Mass: 865.74
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]icosanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h31,33,39,41,45-47,49-52,54-55,57-59H,3-30,32,34-38,40,42-44H2,1-2H3,(H,53,56)/b33-31+,41-39+
• InChIKey: AAFUCXREPQGWCC-AVKVGXGOSA-N
• XLogP: 11.84
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.36
LogP ≤ 5	11.84
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]oxyhexacosa-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]oxyhexacosa-4,8-dien-2-yl]icosanamide (CID 138115884) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-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]oxyhexacosa-4,8-dien-2-yl]icosanamide is CCCCCCCCCCCCCCCCC/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]oxyhexacosa-4,8-dien-2-yl]icosanamide?

The InChIKey is AAFUCXREPQGWCC-AVKVGXGOSA-N. The full InChI is InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h31,33,39,41,45-47,49-52,54-55,57-59H,3-30,32,34-38,40,42-44H2,1-2H3,(H,53,56)/b33-31+,41-39+.

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

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]icosanamide has a molecular weight of 866.36 g/mol, XLogP of 11.84, 44 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]oxyhexacosa-4,8-dien-2-yl]icosanamide is sourced from PubChem (CID 138115884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).