(19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide

C66H125NO8 — CID 138186579

About (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide

(19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide (PubChem CID 138186579) has the molecular formula C66H125NO8 and a molecular weight of 1060.72 g/mol. Its IUPAC name is (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide
• PubChem CID: 138186579
• Molecular Formula: C66H125NO8
• Molecular Weight: 1060.72 g/mol
• Exact Mass: 1059.94
• IUPAC Name: (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H125NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,53,55,59-61,63-66,68-69,71-73H,3-22,24,26,29-52,54,56-58H2,1-2H3,(H,67,70)/b25-23-,28-27-,55-53+
• InChIKey: JLVCOVCOAJOCHM-MHBJMUHISA-N
• XLogP: 17.08
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 57
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.72
LogP ≤ 5	17.08
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 (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide (CID 138186579) is (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide.

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

The canonical SMILES for (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JLVCOVCOAJOCHM-MHBJMUHISA-N. The full InChI is InChI=1S/C66H125NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,53,55,59-61,63-66,68-69,71-73H,3-22,24,26,29-52,54,56-58H2,1-2H3,(H,67,70)/b25-23-,28-27-,55-53+.

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

(19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide has a molecular weight of 1060.72 g/mol, XLogP of 17.08, 57 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]tetratriaconta-19,22-dienamide is sourced from PubChem (CID 138186579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).