(19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide

C64H121NO10 — CID 138263097

About (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide

(19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (PubChem CID 138263097) has the molecular formula C64H121NO10 and a molecular weight of 1064.67 g/mol. Its IUPAC name is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide
• PubChem CID: 138263097
• Molecular Formula: C64H121NO10
• Molecular Weight: 1064.67 g/mol
• Exact Mass: 1063.90
• IUPAC Name: (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H121NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-57(68)63(73)65-55(54-74-64-62(72)61(71)60(70)58(53-66)75-64)59(69)56(67)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,43,45,55-62,64,66-72H,3-22,25,28-42,44,46-54H2,1-2H3,(H,65,73)/b24-23-,27-26-,45-43+
• InChIKey: SOXOALGQBJBDEK-KCJWNPPHSA-N
• XLogP: 14.24
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 55
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.67
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (CID 138263097) is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide.

What is the SMILES notation for (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide?

The canonical SMILES for (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide?

The InChIKey is SOXOALGQBJBDEK-KCJWNPPHSA-N. The full InChI is InChI=1S/C64H121NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-57(68)63(73)65-55(54-74-64-62(72)61(71)60(70)58(53-66)75-64)59(69)56(67)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,43,45,55-62,64,66-72H,3-22,25,28-42,44,46-54H2,1-2H3,(H,65,73)/b24-23-,27-26-,45-43+.

What are the key properties of (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide?

(19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide has a molecular weight of 1064.67 g/mol, XLogP of 14.24, 55 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide is sourced from PubChem (CID 138263097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).