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

C72H141NO13 — CID 165188994

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]octacosanamide (PubChem CID 165188994) has the molecular formula C72H141NO13 and a molecular weight of 1228.91 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-hydroxydotriacontan-2-yl]octacosanamide.

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-hydroxydotriacontan-2-yl]octacosanamide
• PubChem CID: 165188994
• Molecular Formula: C72H141NO13
• Molecular Weight: 1228.91 g/mol
• Exact Mass: 1228.04
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]octacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H141NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-33-35-37-39-41-43-45-47-49-51-53-55-61(76)60(59-83-71-69(82)67(80)70(63(58-75)85-71)86-72-68(81)66(79)65(78)62(57-74)84-72)73-64(77)56-54-52-50-48-46-44-42-40-38-36-34-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h60-63,65-72,74-76,78-82H,3-59H2,1-2H3,(H,73,77)
• InChIKey: BGVUAKLSGTYPET-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 63
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.91
LogP ≤ 5	15.58
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-hydroxydotriacontan-2-yl]octacosanamide?

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-hydroxydotriacontan-2-yl]octacosanamide (CID 165188994) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]octacosanamide.

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-hydroxydotriacontan-2-yl]octacosanamide?

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-hydroxydotriacontan-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxydotriacontan-2-yl]octacosanamide?

The InChIKey is BGVUAKLSGTYPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H141NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-33-35-37-39-41-43-45-47-49-51-53-55-61(76)60(59-83-71-69(82)67(80)70(63(58-75)85-71)86-72-68(81)66(79)65(78)62(57-74)84-72)73-64(77)56-54-52-50-48-46-44-42-40-38-36-34-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h60-63,65-72,74-76,78-82H,3-59H2,1-2H3,(H,73,77).

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-hydroxydotriacontan-2-yl]octacosanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]octacosanamide has a molecular weight of 1228.91 g/mol, XLogP of 15.58, 63 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-hydroxydotriacontan-2-yl]octacosanamide is sourced from PubChem (CID 165188994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).