[4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate

C46H39NO14 — CID 58282474

About [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate

[4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate (PubChem CID 58282474) has the molecular formula C46H39NO14 and a molecular weight of 829.81 g/mol. Its IUPAC name is [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate
• PubChem CID: 58282474
• Molecular Formula: C46H39NO14
• Molecular Weight: 829.81 g/mol
• Exact Mass: 829.24
• IUPAC Name: [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate
• SMILES: COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(CO)c(CO)cc6CO)cc5)c(C)c4)cc3)cn2)cc1OC
• InChI: InChI=1S/C46H39NO14/c1-26-17-29(9-15-38(26)60-43(51)28-7-13-35(14-8-28)59-45(53)36-19-32(24-49)31(23-48)18-33(36)25-50)27-5-11-34(12-6-27)58-44(52)30-10-16-42(47-22-30)61-46(54)37-20-40(56-3)41(57-4)21-39(37)55-2/h5-22,48-50H,23-25H2,1-4H3
• InChIKey: FENJIWHPQNHXNI-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 206.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate?

The IUPAC name of [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate (CID 58282474) is [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate.

What is the SMILES notation for [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate?

The canonical SMILES for [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(CO)c(CO)cc6CO)cc5)c(C)c4)cc3)cn2)cc1OC.

What is the InChIKey of [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate?

The InChIKey is FENJIWHPQNHXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39NO14/c1-26-17-29(9-15-38(26)60-43(51)28-7-13-35(14-8-28)59-45(53)36-19-32(24-49)31(23-48)18-33(36)25-50)27-5-11-34(12-6-27)58-44(52)30-10-16-42(47-22-30)61-46(54)37-20-40(56-3)41(57-4)21-39(37)55-2/h5-22,48-50H,23-25H2,1-4H3.

What are the key properties of [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate?

[4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate has a molecular weight of 829.81 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate is sourced from PubChem (CID 58282474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).