2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C45H50F3NO8 — CID 4293638

About 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 4293638) has the molecular formula C45H50F3NO8 and a molecular weight of 789.89 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• PubChem CID: 4293638
• Molecular Formula: C45H50F3NO8
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.35
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)cc1OC
• InChI: InChI=1S/C45H50F3NO8/c1-40-16-13-30(50)24-42(40)19-20-44(32(25-42)39(52)34-6-5-21-56-34)36(40)14-17-41(2)37(44)15-18-43(41,53)27-49(26-28-7-10-31(11-8-28)57-45(46,47)48)38(51)23-29-9-12-33(54-3)35(22-29)55-4/h5-12,19-22,25,30,36-37,50,53H,13-18,23-24,26-27H2,1-4H3
• InChIKey: PUUQDZDUGBAYFZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 4293638) is 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The InChIKey is PUUQDZDUGBAYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3NO8/c1-40-16-13-30(50)24-42(40)19-20-44(32(25-42)39(52)34-6-5-21-56-34)36(40)14-17-41(2)37(44)15-18-43(41,53)27-49(26-28-7-10-31(11-8-28)57-45(46,47)48)38(51)23-29-9-12-33(54-3)35(22-29)55-4/h5-12,19-22,25,30,36-37,50,53H,13-18,23-24,26-27H2,1-4H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 789.89 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 4293638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).