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

C62H123NO8 — CID 138297282

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide (PubChem CID 138297282) has the molecular formula C62H123NO8 and a molecular weight of 1010.66 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide
• PubChem CID: 138297282
• Molecular Formula: C62H123NO8
• Molecular Weight: 1010.66 g/mol
• Exact Mass: 1009.92
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-37-35-33-24-22-20-18-16-14-12-10-8-6-4-2/h55-57,59-62,64-65,67-69H,3-54H2,1-2H3,(H,63,66)
• InChIKey: XKSTYXUMIBLRCP-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.66
LogP ≤ 5	16.19
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]oxypentacosan-2-yl]hentriacontanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide (CID 138297282) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide.

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

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is XKSTYXUMIBLRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-37-35-33-24-22-20-18-16-14-12-10-8-6-4-2/h55-57,59-62,64-65,67-69H,3-54H2,1-2H3,(H,63,66).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]hentriacontanamide has a molecular weight of 1010.66 g/mol, XLogP of 16.19, 56 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]oxypentacosan-2-yl]hentriacontanamide is sourced from PubChem (CID 138297282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).