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

C63H119NO10 — CID 138309687

About (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-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]oxytricos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (PubChem CID 138309687) has the molecular formula C63H119NO10 and a molecular weight of 1050.64 g/mol. Its IUPAC name is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-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]oxytricos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide
• PubChem CID: 138309687
• Molecular Formula: C63H119NO10
• Molecular Weight: 1050.64 g/mol
• Exact Mass: 1049.88
• IUPAC Name: (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-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/CCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-56(67)62(72)64-54(53-73-63-61(71)60(70)59(69)57(52-65)74-63)58(68)55(66)50-48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,42,44,54-61,63,65-71H,3-21,24,27-41,43,45-53H2,1-2H3,(H,64,72)/b23-22-,26-25-,44-42+
• InChIKey: YXIDFQSYJZIELB-FSFTVDTESA-N
• XLogP: 13.85
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.64
LogP ≤ 5	13.85
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]oxytricos-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]oxytricos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide (CID 138309687) is (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-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]oxytricos-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]oxytricos-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/CCCCCCCCCCCCCC.

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

The InChIKey is YXIDFQSYJZIELB-FSFTVDTESA-N. The full InChI is InChI=1S/C63H119NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-56(67)62(72)64-54(53-73-63-61(71)60(70)59(69)57(52-65)74-63)58(68)55(66)50-48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,42,44,54-61,63,65-71H,3-21,24,27-41,43,45-53H2,1-2H3,(H,64,72)/b23-22-,26-25-,44-42+.

What are the key properties of (19Z,22Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-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]oxytricos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide has a molecular weight of 1050.64 g/mol, XLogP of 13.85, 54 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]oxytricos-8-en-2-yl]-2-hydroxytetratriaconta-19,22-dienamide is sourced from PubChem (CID 138309687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).