N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide

C79H151NO18 — CID 165271247

About N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide

N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide (PubChem CID 165271247) has the molecular formula C79H151NO18 and a molecular weight of 1403.07 g/mol. Its IUPAC name is N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide
• PubChem CID: 165271247
• Molecular Formula: C79H151NO18
• Molecular Weight: 1403.07 g/mol
• Exact Mass: 1402.09
• IUPAC Name: N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H151NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-57-67(85)80-62(63(84)56-54-52-50-48-46-44-42-40-38-36-34-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-93-77-73(91)70(88)75(65(59-82)95-77)98-79-74(92)71(89)76(66(60-83)96-79)97-78-72(90)69(87)68(86)64(58-81)94-78/h54,56,62-66,68-79,81-84,86-92H,3-53,55,57-61H2,1-2H3,(H,80,85)/b56-54+
• InChIKey: OWIQDFLMBQZUII-JFHLGGJVSA-N
• XLogP: 13.57
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 66
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.07
LogP ≤ 5	13.57
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-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide?

The IUPAC name of N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide (CID 165271247) is N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide.

What is the SMILES notation for N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide?

The canonical SMILES for N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide?

The InChIKey is OWIQDFLMBQZUII-JFHLGGJVSA-N. The full InChI is InChI=1S/C79H151NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-57-67(85)80-62(63(84)56-54-52-50-48-46-44-42-40-38-36-34-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)61-93-77-73(91)70(88)75(65(59-82)95-77)98-79-74(92)71(89)76(66(60-83)96-79)97-78-72(90)69(87)68(86)64(58-81)94-78/h54,56,62-66,68-79,81-84,86-92H,3-53,55,57-61H2,1-2H3,(H,80,85)/b56-54+.

What are the key properties of N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide?

N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide has a molecular weight of 1403.07 g/mol, XLogP of 13.57, 66 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-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-hydroxytriacont-4-en-2-yl]hentriacontanamide is sourced from PubChem (CID 165271247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).