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

C46H54F3NO6S — CID 3320781

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

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3320781) has the molecular formula C46H54F3NO6S and a molecular weight of 806.00 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3320781
• Molecular Formula: C46H54F3NO6S
• Molecular Weight: 806.00 g/mol
• Exact Mass: 805.36
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC12CCC(C(=O)N(CCc3cccs3)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5cccc(C(F)(F)F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
• InChI: InChI=1S/C46H54F3NO6S/c1-38(2)41(5)18-21-45(38,56-37(41)54)36(53)50(22-14-31-10-7-23-57-31)27-43(55)17-13-34-40(43,4)16-12-33-39(3)15-11-30(51)25-42(39)19-20-44(33,34)32(26-42)35(52)28-8-6-9-29(24-28)46(47,48)49/h6-10,19-20,23-24,26,30,33-34,51,55H,11-18,21-22,25,27H2,1-5H3
• InChIKey: PMFJMUWSDQVHAM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.00
LogP ≤ 5	8.73
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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3320781) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

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

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(CCc3cccs3)CC3(O)CCC4C56C=CC7(C=C5C(=O)c5cccc(C(F)(F)F)c5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.

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

The InChIKey is PMFJMUWSDQVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F3NO6S/c1-38(2)41(5)18-21-45(38,56-37(41)54)36(53)50(22-14-31-10-7-23-57-31)27-43(55)17-13-34-40(43,4)16-12-33-39(3)15-11-30(51)25-42(39)19-20-44(33,34)32(26-42)35(52)28-8-6-9-29(24-28)46(47,48)49/h6-10,19-20,23-24,26,30,33-34,51,55H,11-18,21-22,25,27H2,1-5H3.

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

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 806.00 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-N-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3320781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).