N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide

C68H125NO18 — CID 165262894

About N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide

N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide (PubChem CID 165262894) has the molecular formula C68H125NO18 and a molecular weight of 1244.74 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide
• PubChem CID: 165262894
• Molecular Formula: C68H125NO18
• Molecular Weight: 1244.74 g/mol
• Exact Mass: 1243.89
• IUPAC Name: N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H125NO18/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-56(74)69-51(52(73)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2)50-82-66-62(80)59(77)64(54(48-71)84-66)87-68-63(81)60(78)65(55(49-72)85-68)86-67-61(79)58(76)57(75)53(47-70)83-67/h27,29,35,37,43,45,51-55,57-68,70-73,75-81H,3-26,28,30-34,36,38-42,44,46-50H2,1-2H3,(H,69,74)/b29-27+,37-35+,45-43+
• InChIKey: NOWFIEKNGXPCAT-YVNBCYGESA-N
• XLogP: 8.83
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 53
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1244.74
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide (CID 165262894) is N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide?

The canonical SMILES for N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide is CCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide?

The InChIKey is NOWFIEKNGXPCAT-YVNBCYGESA-N. The full InChI is InChI=1S/C68H125NO18/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-56(74)69-51(52(73)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2)50-82-66-62(80)59(77)64(54(48-71)84-66)87-68-63(81)60(78)65(55(49-72)85-68)86-67-61(79)58(76)57(75)53(47-70)83-67/h27,29,35,37,43,45,51-55,57-68,70-73,75-81H,3-26,28,30-34,36,38-42,44,46-50H2,1-2H3,(H,69,74)/b29-27+,37-35+,45-43+.

What are the key properties of N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide?

N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide has a molecular weight of 1244.74 g/mol, XLogP of 8.83, 53 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosa-4,8,12-trien-2-yl]hexacosanamide is sourced from PubChem (CID 165262894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).