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

C84H165NO8 — CID 164504910

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide (PubChem CID 164504910) has the molecular formula C84H165NO8 and a molecular weight of 1317.24 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide
• PubChem CID: 164504910
• Molecular Formula: C84H165NO8
• Molecular Weight: 1317.24 g/mol
• Exact Mass: 1316.25
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H165NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-80(88)85-77(76-92-84-83(91)82(90)81(89)79(75-86)93-84)78(87)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h71,73,77-79,81-84,86-87,89-91H,3-70,72,74-76H2,1-2H3,(H,85,88)/b73-71+
• InChIKey: ZOYHLYSACDIABQ-OCPSWYRESA-N
• XLogP: 24.55
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 77
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.24
LogP ≤ 5	24.55
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]oxyhexatriacont-4-en-2-yl]dotetracontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide (CID 164504910) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide.

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

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

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

The InChIKey is ZOYHLYSACDIABQ-OCPSWYRESA-N. The full InChI is InChI=1S/C84H165NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-80(88)85-77(76-92-84-83(91)82(90)81(89)79(75-86)93-84)78(87)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h71,73,77-79,81-84,86-87,89-91H,3-70,72,74-76H2,1-2H3,(H,85,88)/b73-71+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacont-4-en-2-yl]dotetracontanamide has a molecular weight of 1317.24 g/mol, XLogP of 24.55, 77 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]oxyhexatriacont-4-en-2-yl]dotetracontanamide is sourced from PubChem (CID 164504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).