(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide

C60H113NO8 — CID 138261113

About (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide

(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide (PubChem CID 138261113) has the molecular formula C60H113NO8 and a molecular weight of 976.56 g/mol. Its IUPAC name is (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide.

Molecular Properties

• Compound Name: (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide
• PubChem CID: 138261113
• Molecular Formula: C60H113NO8
• Molecular Weight: 976.56 g/mol
• Exact Mass: 975.85
• IUPAC Name: (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-49-54(63)53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)61-56(64)50-48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,47,49,53-55,57-60,62-63,65-67H,3-5,7,9-11,13,15-46,48,50-52H2,1-2H3,(H,61,64)/b8-6-,14-12-,49-47+
• InChIKey: SIUQYPZCAVKGKG-CQYNWGSWSA-N
• XLogP: 14.74
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.56
LogP ≤ 5	14.74
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 (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide?

The IUPAC name of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide (CID 138261113) is (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide.

What is the SMILES notation for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide?

The canonical SMILES for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide?

The InChIKey is SIUQYPZCAVKGKG-CQYNWGSWSA-N. The full InChI is InChI=1S/C60H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-49-54(63)53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)61-56(64)50-48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,47,49,53-55,57-60,62-63,65-67H,3-5,7,9-11,13,15-46,48,50-52H2,1-2H3,(H,61,64)/b8-6-,14-12-,49-47+.

What are the key properties of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide?

(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide has a molecular weight of 976.56 g/mol, XLogP of 14.74, 51 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]tetracosa-18,21-dienamide is sourced from PubChem (CID 138261113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).