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

C60H115NO8 — CID 138301307

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

(19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide (PubChem CID 138301307) has the molecular formula C60H115NO8 and a molecular weight of 978.58 g/mol. Its IUPAC name is (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide
• PubChem CID: 138301307
• Molecular Formula: C60H115NO8
• Molecular Weight: 978.58 g/mol
• Exact Mass: 977.86
• IUPAC Name: (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h21-22,24-25,53-55,57-60,62-63,65-67H,3-20,23,26-52H2,1-2H3,(H,61,64)/b22-21-,25-24-
• InChIKey: XXBKHULERPPDKH-HLEFPVAISA-N
• XLogP: 14.97
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.58
LogP ≤ 5	14.97
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-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide (CID 138301307) is (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide.

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

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

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

The InChIKey is XXBKHULERPPDKH-HLEFPVAISA-N. The full InChI is InChI=1S/C60H115NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-18-16-14-12-10-8-6-4-2/h21-22,24-25,53-55,57-60,62-63,65-67H,3-20,23,26-52H2,1-2H3,(H,61,64)/b22-21-,25-24-.

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

(19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide has a molecular weight of 978.58 g/mol, XLogP of 14.97, 52 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tetratriaconta-19,22-dienamide is sourced from PubChem (CID 138301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).