(17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide

C59H113NO8 — CID 138218803

About (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide

(17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138218803) has the molecular formula C59H113NO8 and a molecular weight of 964.55 g/mol. Its IUPAC name is (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138218803
• Molecular Formula: C59H113NO8
• Molecular Weight: 964.55 g/mol
• Exact Mass: 963.85
• IUPAC Name: (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H113NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,52-54,56-59,61-62,64-66H,3-21,24,27-51H2,1-2H3,(H,60,63)/b23-22-,26-25-
• InChIKey: NHSUGSKIEASZQF-GKKPSEFHSA-N
• XLogP: 14.58
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.55
LogP ≤ 5	14.58
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 (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide (CID 138218803) is (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide.

What is the SMILES notation for (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide?

The canonical SMILES for (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide?

The InChIKey is NHSUGSKIEASZQF-GKKPSEFHSA-N. The full InChI is InChI=1S/C59H113NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,52-54,56-59,61-62,64-66H,3-21,24,27-51H2,1-2H3,(H,60,63)/b23-22-,26-25-.

What are the key properties of (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide?

(17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 964.55 g/mol, XLogP of 14.58, 51 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,20Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138218803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).