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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide

C81H151NO18 — CID 165236722

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide (PubChem CID 165236722) has the molecular formula C81H151NO18 and a molecular weight of 1427.09 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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide.

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide
• PubChem CID: 165236722
• Molecular Formula: C81H151NO18
• Molecular Weight: 1427.09 g/mol
• Exact Mass: 1426.09
• 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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H151NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-69(87)82-64(65(86)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63-95-79-75(93)72(90)77(67(61-84)97-79)100-81-76(94)73(91)78(68(62-85)98-81)99-80-74(92)71(89)70(88)66(60-83)96-80/h40,42,48,50,56,58,64-68,70-81,83-86,88-94H,3-39,41,43-47,49,51-55,57,59-63H2,1-2H3,(H,82,87)/b42-40+,50-48+,58-56+
• InChIKey: JOUBAVSVUDFRMG-PSUTVUJXSA-N
• XLogP: 13.90
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 66
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.09
LogP ≤ 5	13.90
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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide?

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide (CID 165236722) 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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide.

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide?

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide is CCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide?

The InChIKey is JOUBAVSVUDFRMG-PSUTVUJXSA-N. The full InChI is InChI=1S/C81H151NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-69(87)82-64(65(86)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63-95-79-75(93)72(90)77(67(61-84)97-79)100-81-76(94)73(91)78(68(62-85)98-81)99-80-74(92)71(89)70(88)66(60-83)96-80/h40,42,48,50,56,58,64-68,70-81,83-86,88-94H,3-39,41,43-47,49,51-55,57,59-63H2,1-2H3,(H,82,87)/b42-40+,50-48+,58-56+.

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide?

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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide has a molecular weight of 1427.09 g/mol, XLogP of 13.90, 66 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-hydroxytriaconta-4,8,12-trien-2-yl]tritriacontanamide is sourced from PubChem (CID 165236722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).