N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide

C46H85NO8 — CID 138255101

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide (PubChem CID 138255101) has the molecular formula C46H85NO8 and a molecular weight of 780.18 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide
• PubChem CID: 138255101
• Molecular Formula: C46H85NO8
• Molecular Weight: 780.18 g/mol
• Exact Mass: 779.63
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,25,27,33,35,39-41,43-46,48-49,51-53H,3-13,15,17-24,26,28-32,34,36-38H2,1-2H3,(H,47,50)/b16-14+,27-25+,35-33+
• InChIKey: RQLAUASPHMRKGB-ZPZNVTRWSA-N
• XLogP: 9.28
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.18
LogP ≤ 5	9.28
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 N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide (CID 138255101) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide.

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

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is RQLAUASPHMRKGB-ZPZNVTRWSA-N. The full InChI is InChI=1S/C46H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,25,27,33,35,39-41,43-46,48-49,51-53H,3-13,15,17-24,26,28-32,34,36-38H2,1-2H3,(H,47,50)/b16-14+,27-25+,35-33+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide has a molecular weight of 780.18 g/mol, XLogP of 9.28, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]henicosanamide is sourced from PubChem (CID 138255101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).