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

C60H119NO8 — CID 138128177

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide (PubChem CID 138128177) has the molecular formula C60H119NO8 and a molecular weight of 982.61 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide
• PubChem CID: 138128177
• Molecular Formula: C60H119NO8
• Molecular Weight: 982.61 g/mol
• Exact Mass: 981.89
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,57-60,62-63,65-67H,3-52H2,1-2H3,(H,61,64)
• InChIKey: BMPHOJRGJVTYKI-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.61
LogP ≤ 5	15.41
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]oxyheptacosan-2-yl]heptacosanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide (CID 138128177) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide.

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

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

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

The InChIKey is BMPHOJRGJVTYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-56(64)61-53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)54(63)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,57-60,62-63,65-67H,3-52H2,1-2H3,(H,61,64).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]heptacosanamide has a molecular weight of 982.61 g/mol, XLogP of 15.41, 54 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]oxyheptacosan-2-yl]heptacosanamide is sourced from PubChem (CID 138128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).