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

C52H103NO8 — CID 138234033

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide (PubChem CID 138234033) has the molecular formula C52H103NO8 and a molecular weight of 870.39 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide
• PubChem CID: 138234033
• Molecular Formula: C52H103NO8
• Molecular Weight: 870.39 g/mol
• Exact Mass: 869.77
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H103NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h45-47,49-52,54-55,57-59H,3-44H2,1-2H3,(H,53,56)
• InChIKey: PDKOGMXHZICVHM-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.39
LogP ≤ 5	12.29
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]nonadecanamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide (CID 138234033) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide.

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

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

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

The InChIKey is PDKOGMXHZICVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h45-47,49-52,54-55,57-59H,3-44H2,1-2H3,(H,53,56).

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

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]nonadecanamide has a molecular weight of 870.39 g/mol, XLogP of 12.29, 46 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]nonadecanamide is sourced from PubChem (CID 138234033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).