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

C65H123NO8 — CID 138155860

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide (PubChem CID 138155860) has the molecular formula C65H123NO8 and a molecular weight of 1046.70 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide
• PubChem CID: 138155860
• Molecular Formula: C65H123NO8
• Molecular Weight: 1046.70 g/mol
• Exact Mass: 1045.92
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,52,54,58-60,62-65,67-68,70-72H,3-35,37,39-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b38-36+,46-44+,54-52+
• InChIKey: FUFSIYJYGXMRAD-BOHSJDEBSA-N
• XLogP: 16.69
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.70
LogP ≤ 5	16.69
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]oxyhexacosa-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]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide (CID 138155860) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-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]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide is CCCCCCCCCCCCC/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]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide?

The InChIKey is FUFSIYJYGXMRAD-BOHSJDEBSA-N. The full InChI is InChI=1S/C65H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,52,54,58-60,62-65,67-68,70-72H,3-35,37,39-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b38-36+,46-44+,54-52+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide has a molecular weight of 1046.70 g/mol, XLogP of 16.69, 56 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]oxyhexacosa-4,8,12-trien-2-yl]tritriacontanamide is sourced from PubChem (CID 138155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).