[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

C67H61NO14 — CID 91306065

About [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 91306065) has the molecular formula C67H61NO14 and a molecular weight of 1104.22 g/mol. Its IUPAC name is [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
• PubChem CID: 91306065
• Molecular Formula: C67H61NO14
• Molecular Weight: 1104.22 g/mol
• Exact Mass: 1103.41
• IUPAC Name: [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
• SMILES: CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)C4CC5C=CC4C5)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1
• InChI: InChI=1S/C67H61NO14/c1-5-45(57-39-44-12-19-51(57)38-44)40-58(46-20-28-53(29-21-46)79-66(75)49-22-30-54(31-23-49)80-64(73)47-15-8-42(9-16-47)13-36-59(69)77-6-2)61-41(4)62(71)68(63(61)72)52-26-34-56(35-27-52)82-67(76)50-24-32-55(33-25-50)81-65(74)48-17-10-43(11-18-48)14-37-60(70)78-7-3/h8-37,44-45,51,57-58,71-72H,5-7,38-40H2,1-4H3
• InChIKey: HHTGNBJYIKXVFK-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 203.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.22
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The IUPAC name of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 91306065) is [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

What is the SMILES notation for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The canonical SMILES for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)C4CC5C=CC4C5)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The InChIKey is HHTGNBJYIKXVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61NO14/c1-5-45(57-39-44-12-19-51(57)38-44)40-58(46-20-28-53(29-21-46)79-66(75)49-22-30-54(31-23-49)80-64(73)47-15-8-42(9-16-47)13-36-59(69)77-6-2)61-41(4)62(71)68(63(61)72)52-26-34-56(35-27-52)82-67(76)50-24-32-55(33-25-50)81-65(74)48-17-10-43(11-18-48)14-37-60(70)78-7-3/h8-37,44-45,51,57-58,71-72H,5-7,38-40H2,1-4H3.

What are the key properties of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 1104.22 g/mol, XLogP of 12.99, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 91306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).