(18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide

C70H131NO8 — CID 164505022

About (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide

(18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide (PubChem CID 164505022) has the molecular formula C70H131NO8 and a molecular weight of 1114.82 g/mol. Its IUPAC name is (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide
• PubChem CID: 164505022
• Molecular Formula: C70H131NO8
• Molecular Weight: 1114.82 g/mol
• Exact Mass: 1113.99
• IUPAC Name: (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,57,59,63-65,67-70,72-73,75-77H,3-14,16,18-20,22,24-26,28,30-56,58,60-62H2,1-2H3,(H,71,74)/b17-15-,23-21-,29-27-,59-57+
• InChIKey: ZPEJFLOBPDDBPU-IMZAEJNQSA-N
• XLogP: 18.42
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.82
LogP ≤ 5	18.42
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 (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide?

The IUPAC name of (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide (CID 164505022) is (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide.

What is the SMILES notation for (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide?

The canonical SMILES for (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide?

The InChIKey is ZPEJFLOBPDDBPU-IMZAEJNQSA-N. The full InChI is InChI=1S/C70H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,27,29,57,59,63-65,67-70,72-73,75-77H,3-14,16,18-20,22,24-26,28,30-56,58,60-62H2,1-2H3,(H,71,74)/b17-15-,23-21-,29-27-,59-57+.

What are the key properties of (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide?

(18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide has a molecular weight of 1114.82 g/mol, XLogP of 18.42, 60 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacont-4-en-2-yl]dotriaconta-18,21,24-trienamide is sourced from PubChem (CID 164505022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).