N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide

C57H109NO13 — CID 165295553

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide (PubChem CID 165295553) has the molecular formula C57H109NO13 and a molecular weight of 1016.49 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide
• PubChem CID: 165295553
• Molecular Formula: C57H109NO13
• Molecular Weight: 1016.49 g/mol
• Exact Mass: 1015.79
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C57H109NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-46(61)45(58-49(62)41-39-37-35-32-12-10-8-6-4-2)44-68-56-54(67)52(65)55(48(43-60)70-56)71-57-53(66)51(64)50(63)47(42-59)69-57/h38,40,45-48,50-57,59-61,63-67H,3-37,39,41-44H2,1-2H3,(H,58,62)/b40-38+
• InChIKey: SNXAVBDVXDYJRJ-OGSMZCTISA-N
• XLogP: 9.50
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.49
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide (CID 165295553) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide.

What is the SMILES notation for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide?

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide?

The InChIKey is SNXAVBDVXDYJRJ-OGSMZCTISA-N. The full InChI is InChI=1S/C57H109NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-46(61)45(58-49(62)41-39-37-35-32-12-10-8-6-4-2)44-68-56-54(67)52(65)55(48(43-60)70-56)71-57-53(66)51(64)50(63)47(42-59)69-57/h38,40,45-48,50-57,59-61,63-67H,3-37,39,41-44H2,1-2H3,(H,58,62)/b40-38+.

What are the key properties of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide has a molecular weight of 1016.49 g/mol, XLogP of 9.50, 47 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]dodecanamide is sourced from PubChem (CID 165295553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).