(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide

C69H133NO8 — CID 138129359

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide (PubChem CID 138129359) has the molecular formula C69H133NO8 and a molecular weight of 1104.82 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide
• PubChem CID: 138129359
• Molecular Formula: C69H133NO8
• Molecular Weight: 1104.82 g/mol
• Exact Mass: 1104.00
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H133NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,56,58,62-64,66-69,71-72,74-76H,3-27,30-55,57,59-61H2,1-2H3,(H,70,73)/b29-28-,58-56+
• InChIKey: BQISYSBXEYGXSX-KMXZFRASSA-N
• XLogP: 18.48
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 61
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.82
LogP ≤ 5	18.48
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 (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide (CID 138129359) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide.

What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide?

The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide?

The InChIKey is BQISYSBXEYGXSX-KMXZFRASSA-N. The full InChI is InChI=1S/C69H133NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,56,58,62-64,66-69,71-72,74-76H,3-27,30-55,57,59-61H2,1-2H3,(H,70,73)/b29-28-,58-56+.

What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide?

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide has a molecular weight of 1104.82 g/mol, XLogP of 18.48, 61 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide is sourced from PubChem (CID 138129359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).