N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide

C68H133NO8 — CID 138209249

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide (PubChem CID 138209249) has the molecular formula C68H133NO8 and a molecular weight of 1092.81 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide
• PubChem CID: 138209249
• Molecular Formula: C68H133NO8
• Molecular Weight: 1092.81 g/mol
• Exact Mass: 1092.00
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H133NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h55,57,61-63,65-68,70-71,73-75H,3-54,56,58-60H2,1-2H3,(H,69,72)/b57-55+
• InChIKey: MDXRSEMOKHDQNL-VHNKGHTBSA-N
• XLogP: 18.31
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 61
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.81
LogP ≤ 5	18.31
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide (CID 138209249) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide.

What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide?

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide is CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide?

The InChIKey is MDXRSEMOKHDQNL-VHNKGHTBSA-N. The full InChI is InChI=1S/C68H133NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h55,57,61-63,65-68,70-71,73-75H,3-54,56,58-60H2,1-2H3,(H,69,72)/b57-55+.

What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide?

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide has a molecular weight of 1092.81 g/mol, XLogP of 18.31, 61 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hexatriacontanamide is sourced from PubChem (CID 138209249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).