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

C61H115NO8 — CID 138137358

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide (PubChem CID 138137358) has the molecular formula C61H115NO8 and a molecular weight of 990.59 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide
• PubChem CID: 138137358
• Molecular Formula: C61H115NO8
• Molecular Weight: 990.59 g/mol
• Exact Mass: 989.86
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h22,34,40,42,48,50,54-56,58-61,63-64,66-68H,3-21,23-33,35-39,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b34-22+,42-40+,50-48+
• InChIKey: CPBCASFKAUGYLW-SQBXEXEWSA-N
• XLogP: 15.13
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.59
LogP ≤ 5	15.13
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]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide (CID 138137358) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide.

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

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

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

The InChIKey is CPBCASFKAUGYLW-SQBXEXEWSA-N. The full InChI is InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h22,34,40,42,48,50,54-56,58-61,63-64,66-68H,3-21,23-33,35-39,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b34-22+,42-40+,50-48+.

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

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide has a molecular weight of 990.59 g/mol, XLogP of 15.13, 52 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]oxytricosa-4,8,12-trien-2-yl]dotriacontanamide is sourced from PubChem (CID 138137358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).