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

C76H149NO13 — CID 165324323

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacontan-2-yl]nonacosanamide (PubChem CID 165324323) has the molecular formula C76H149NO13 and a molecular weight of 1285.02 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-hydroxypentatriacontan-2-yl]nonacosanamide.

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-hydroxypentatriacontan-2-yl]nonacosanamide
• PubChem CID: 165324323
• Molecular Formula: C76H149NO13
• Molecular Weight: 1285.02 g/mol
• Exact Mass: 1284.10
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacontan-2-yl]nonacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H149NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(80)64(63-87-75-73(86)71(84)74(67(62-79)89-75)90-76-72(85)70(83)69(82)66(61-78)88-76)77-68(81)60-58-56-54-52-50-48-46-44-42-40-38-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h64-67,69-76,78-80,82-86H,3-63H2,1-2H3,(H,77,81)
• InChIKey: XSOIMJNGXQFJMJ-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 67
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.02
LogP ≤ 5	17.14
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-hydroxypentatriacontan-2-yl]nonacosanamide?

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-hydroxypentatriacontan-2-yl]nonacosanamide (CID 165324323) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacontan-2-yl]nonacosanamide.

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-hydroxypentatriacontan-2-yl]nonacosanamide?

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-hydroxypentatriacontan-2-yl]nonacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxypentatriacontan-2-yl]nonacosanamide?

The InChIKey is XSOIMJNGXQFJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H149NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(80)64(63-87-75-73(86)71(84)74(67(62-79)89-75)90-76-72(85)70(83)69(82)66(61-78)88-76)77-68(81)60-58-56-54-52-50-48-46-44-42-40-38-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h64-67,69-76,78-80,82-86H,3-63H2,1-2H3,(H,77,81).

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-hydroxypentatriacontan-2-yl]nonacosanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacontan-2-yl]nonacosanamide has a molecular weight of 1285.02 g/mol, XLogP of 17.14, 67 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-hydroxypentatriacontan-2-yl]nonacosanamide is sourced from PubChem (CID 165324323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).