N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide

C66H131NO8 — CID 138124814

About N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide (PubChem CID 138124814) has the molecular formula C66H131NO8 and a molecular weight of 1066.77 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide
• PubChem CID: 138124814
• Molecular Formula: C66H131NO8
• Molecular Weight: 1066.77 g/mol
• Exact Mass: 1065.99
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-61,63-66,68-69,71-73H,3-58H2,1-2H3,(H,67,70)
• InChIKey: BCDISJBMVHNVBI-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.77
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide (CID 138124814) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide.

What is the SMILES notation for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide?

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide?

The InChIKey is BCDISJBMVHNVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-61,63-66,68-69,71-73H,3-58H2,1-2H3,(H,67,70).

What are the key properties of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide?

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide has a molecular weight of 1066.77 g/mol, XLogP of 17.75, 60 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]triacontanamide is sourced from PubChem (CID 138124814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).