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

C72H139NO18 — CID 165237998

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

N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide (PubChem CID 165237998) has the molecular formula C72H139NO18 and a molecular weight of 1306.89 g/mol. Its IUPAC name is N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide.

Molecular Properties

• Compound Name: N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide
• PubChem CID: 165237998
• Molecular Formula: C72H139NO18
• Molecular Weight: 1306.89 g/mol
• Exact Mass: 1306.00
• IUPAC Name: N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H139NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-60(78)73-55(56(77)49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2)54-86-70-66(84)63(81)68(58(52-75)88-70)91-72-67(85)64(82)69(59(53-76)89-72)90-71-65(83)62(80)61(79)57(51-74)87-71/h55-59,61-72,74-77,79-85H,3-54H2,1-2H3,(H,73,78)
• InChIKey: JTQYFRKSCSTCEL-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 60
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1306.89
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide (CID 165237998) is N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide.

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

The canonical SMILES for N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JTQYFRKSCSTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H139NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-50-60(78)73-55(56(77)49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2)54-86-70-66(84)63(81)68(58(52-75)88-70)91-72-67(85)64(82)69(59(53-76)89-72)90-71-65(83)62(80)61(79)57(51-74)87-71/h55-59,61-72,74-77,79-85H,3-54H2,1-2H3,(H,73,78).

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

N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide has a molecular weight of 1306.89 g/mol, XLogP of 11.06, 60 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentacosan-2-yl]nonacosanamide is sourced from PubChem (CID 165237998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).