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

C68H135NO10 — CID 138179094

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide (PubChem CID 138179094) has the molecular formula C68H135NO10 and a molecular weight of 1126.82 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide
• PubChem CID: 138179094
• Molecular Formula: C68H135NO10
• Molecular Weight: 1126.82 g/mol
• Exact Mass: 1126.01
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H135NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-37-35-24-22-20-18-16-14-12-10-8-6-4-2/h59-66,68,70-76H,3-58H2,1-2H3,(H,69,77)
• InChIKey: IOLPPSIZQCPDQY-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 62
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.82
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide (CID 138179094) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is IOLPPSIZQCPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H135NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-37-35-24-22-20-18-16-14-12-10-8-6-4-2/h59-66,68,70-76H,3-58H2,1-2H3,(H,69,77).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide has a molecular weight of 1126.82 g/mol, XLogP of 16.48, 62 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide is sourced from PubChem (CID 138179094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).