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

C56H107NO10 — CID 138315996

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

(19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (PubChem CID 138315996) has the molecular formula C56H107NO10 and a molecular weight of 954.47 g/mol. Its IUPAC name is (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide
• PubChem CID: 138315996
• Molecular Formula: C56H107NO10
• Molecular Weight: 954.47 g/mol
• Exact Mass: 953.79
• IUPAC Name: (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-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)CCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-49(60)55(65)57-47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)51(61)48(59)43-41-39-37-35-14-12-10-8-6-4-2/h19-20,22-23,47-54,56,58-64H,3-18,21,24-46H2,1-2H3,(H,57,65)/b20-19-,23-22-
• InChIKey: ZQTNCXXUPXMEQM-XUQDTYRNSA-N
• XLogP: 11.35
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.47
LogP ≤ 5	11.35
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-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (CID 138315996) is (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide.

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

The canonical SMILES for (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-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)CCCCCCCCCCCC.

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

The InChIKey is ZQTNCXXUPXMEQM-XUQDTYRNSA-N. The full InChI is InChI=1S/C56H107NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-49(60)55(65)57-47(46-66-56-54(64)53(63)52(62)50(45-58)67-56)51(61)48(59)43-41-39-37-35-14-12-10-8-6-4-2/h19-20,22-23,47-54,56,58-64H,3-18,21,24-46H2,1-2H3,(H,57,65)/b20-19-,23-22-.

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

(19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide has a molecular weight of 954.47 g/mol, XLogP of 11.35, 48 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetratriaconta-19,22-dienamide is sourced from PubChem (CID 138315996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).