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

C63H119NO8 — CID 138195276

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

(17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138195276) has the molecular formula C63H119NO8 and a molecular weight of 1018.64 g/mol. Its IUPAC name is (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138195276
• Molecular Formula: C63H119NO8
• Molecular Weight: 1018.64 g/mol
• Exact Mass: 1017.89
• IUPAC Name: (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-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)/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)57(66)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,50,52,56-58,60-63,65-66,68-70H,3-22,24,26,29-49,51,53-55H2,1-2H3,(H,64,67)/b25-23-,28-27-,52-50+
• InChIKey: KMRMDJPBGUEUFR-ATMDCCDPSA-N
• XLogP: 15.91
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.64
LogP ≤ 5	15.91
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide (CID 138195276) is (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide.

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

The canonical SMILES for (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-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)/C=C/CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is KMRMDJPBGUEUFR-ATMDCCDPSA-N. The full InChI is InChI=1S/C63H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)57(66)52-50-48-46-44-42-40-38-36-34-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,50,52,56-58,60-63,65-66,68-70H,3-22,24,26,29-49,51,53-55H2,1-2H3,(H,64,67)/b25-23-,28-27-,52-50+.

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

(17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 1018.64 g/mol, XLogP of 15.91, 54 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,20Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).