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

C70H133NO10 — CID 138144504

About (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-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]oxytriacont-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (PubChem CID 138144504) has the molecular formula C70H133NO10 and a molecular weight of 1148.83 g/mol. Its IUPAC name is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-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]oxytriacont-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide
• PubChem CID: 138144504
• Molecular Formula: C70H133NO10
• Molecular Weight: 1148.83 g/mol
• Exact Mass: 1147.99
• IUPAC Name: (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-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/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,49,51,61-68,70,72-78H,3-22,24,26-28,31-48,50,52-60H2,1-2H3,(H,71,79)/b25-23-,30-29-,51-49+
• InChIKey: DKTDAKJUVRFWSM-DWWCRIRTSA-N
• XLogP: 16.58
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.83
LogP ≤ 5	16.58
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]oxytriacont-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]oxytriacont-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (CID 138144504) is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-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]oxytriacont-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]oxytriacont-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/CCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is DKTDAKJUVRFWSM-DWWCRIRTSA-N. The full InChI is InChI=1S/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,49,51,61-68,70,72-78H,3-22,24,26-28,31-48,50,52-60H2,1-2H3,(H,71,79)/b25-23-,30-29-,51-49+.

What are the key properties of (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-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]oxytriacont-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide has a molecular weight of 1148.83 g/mol, XLogP of 16.58, 61 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]oxytriacont-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide is sourced from PubChem (CID 138144504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).