(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide

C66H127NO8 — CID 138295705

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide (PubChem CID 138295705) has the molecular formula C66H127NO8 and a molecular weight of 1062.74 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide
• PubChem CID: 138295705
• Molecular Formula: C66H127NO8
• Molecular Weight: 1062.74 g/mol
• Exact Mass: 1061.96
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,53,55,59-61,63-66,68-69,71-73H,3-28,31-52,54,56-58H2,1-2H3,(H,67,70)/b30-29-,55-53+
• InChIKey: XFYOHQKJDCECOK-QHVBIZTNSA-N
• XLogP: 17.31
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.74
LogP ≤ 5	17.31
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 (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide (CID 138295705) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide.

What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide?

The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide?

The InChIKey is XFYOHQKJDCECOK-QHVBIZTNSA-N. The full InChI is InChI=1S/C66H127NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,53,55,59-61,63-66,68-69,71-73H,3-28,31-52,54,56-58H2,1-2H3,(H,67,70)/b30-29-,55-53+.

What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide?

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide has a molecular weight of 1062.74 g/mol, XLogP of 17.31, 58 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]oxytriacont-4-en-2-yl]triacont-15-enamide is sourced from PubChem (CID 138295705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).