(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide

C68H127NO8 — CID 138235679

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide (PubChem CID 138235679) has the molecular formula C68H127NO8 and a molecular weight of 1086.76 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide
• PubChem CID: 138235679
• Molecular Formula: C68H127NO8
• Molecular Weight: 1086.76 g/mol
• Exact Mass: 1085.96
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H127NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2/h16,18,30-31,47,49,55,57,61-63,65-68,70-71,73-75H,3-15,17,19-29,32-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b18-16+,31-30-,49-47+,57-55+
• InChIKey: PIKZUXBUTFUZPR-FGFUHELDSA-N
• XLogP: 17.64
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.76
LogP ≤ 5	17.64
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 (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide (CID 138235679) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide is CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide?

The InChIKey is PIKZUXBUTFUZPR-FGFUHELDSA-N. The full InChI is InChI=1S/C68H127NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2/h16,18,30-31,47,49,55,57,61-63,65-68,70-71,73-75H,3-15,17,19-29,32-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b18-16+,31-30-,49-47+,57-55+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide has a molecular weight of 1086.76 g/mol, XLogP of 17.64, 58 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]dotetracont-21-enamide is sourced from PubChem (CID 138235679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).