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

C49H91NO8 — CID 138161786

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide (PubChem CID 138161786) has the molecular formula C49H91NO8 and a molecular weight of 822.27 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide
• PubChem CID: 138161786
• Molecular Formula: C49H91NO8
• Molecular Weight: 822.27 g/mol
• Exact Mass: 821.67
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C49H91NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-43(52)42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)50-45(53)39-37-35-33-31-14-12-10-8-6-4-2/h25-26,29-30,36,38,42-44,46-49,51-52,54-56H,3-24,27-28,31-35,37,39-41H2,1-2H3,(H,50,53)/b26-25+,30-29+,38-36+
• InChIKey: GMSNKLJCMXMYLK-NCSHDJPKSA-N
• XLogP: 10.45
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.27
LogP ≤ 5	10.45
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]oxytriaconta-4,8,12-trien-2-yl]tridecanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide (CID 138161786) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide.

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

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

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

The InChIKey is GMSNKLJCMXMYLK-NCSHDJPKSA-N. The full InChI is InChI=1S/C49H91NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-43(52)42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)50-45(53)39-37-35-33-31-14-12-10-8-6-4-2/h25-26,29-30,36,38,42-44,46-49,51-52,54-56H,3-24,27-28,31-35,37,39-41H2,1-2H3,(H,50,53)/b26-25+,30-29+,38-36+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8,12-trien-2-yl]tridecanamide has a molecular weight of 822.27 g/mol, XLogP of 10.45, 40 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]oxytriaconta-4,8,12-trien-2-yl]tridecanamide is sourced from PubChem (CID 138161786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).