N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C47H52F5NO7 — CID 4231483

About N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4231483) has the molecular formula C47H52F5NO7 and a molecular weight of 837.92 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4231483
• Molecular Formula: C47H52F5NO7
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.37
• IUPAC Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC12CCC(C(=O)N(Cc3ccc(OC(F)(F)F)cc3)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5ccc(F)c(F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
• InChI: InChI=1S/C47H52F5NO7/c1-39(2)42(5)18-21-46(39,60-38(42)57)37(56)53(25-27-6-9-30(10-7-27)59-47(50,51)52)26-44(58)17-14-35-41(44,4)16-13-34-40(3)15-12-29(54)23-43(40)19-20-45(34,35)31(24-43)36(55)28-8-11-32(48)33(49)22-28/h6-11,19-20,22,24,29,34-35,54,58H,12-18,21,23,25-26H2,1-5H3
• InChIKey: RADYPGJSWOOPSA-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4231483) is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(Cc3ccc(OC(F)(F)F)cc3)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5ccc(F)c(F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.

What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is RADYPGJSWOOPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F5NO7/c1-39(2)42(5)18-21-46(39,60-38(42)57)37(56)53(25-27-6-9-30(10-7-27)59-47(50,51)52)26-44(58)17-14-35-41(44,4)16-13-34-40(3)15-12-29(54)23-43(40)19-20-45(34,35)31(24-43)36(55)28-8-11-32(48)33(49)22-28/h6-11,19-20,22,24,29,34-35,54,58H,12-18,21,23,25-26H2,1-5H3.

What are the key properties of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 837.92 g/mol, XLogP of 8.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4231483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).