N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide

C65H127NO13 — CID 165286052

About N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide (PubChem CID 165286052) has the molecular formula C65H127NO13 and a molecular weight of 1130.72 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide.

Molecular Properties

• Compound Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide
• PubChem CID: 165286052
• Molecular Formula: C65H127NO13
• Molecular Weight: 1130.72 g/mol
• Exact Mass: 1129.93
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-57(70)66-53(54(69)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71)55(50-67)77-65/h53-56,58-65,67-69,71-75H,3-52H2,1-2H3,(H,66,70)
• InChIKey: RCPSDEXQABBSAO-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 56
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1130.72
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide (CID 165286052) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide.

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

The canonical SMILES for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is RCPSDEXQABBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H127NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-57(70)66-53(54(69)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71)55(50-67)77-65/h53-56,58-65,67-69,71-75H,3-52H2,1-2H3,(H,66,70).

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide has a molecular weight of 1130.72 g/mol, XLogP of 12.85, 56 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosan-2-yl]triacontanamide is sourced from PubChem (CID 165286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).