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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C45H52F3NO8 — CID 4614969

About 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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4614969) has the molecular formula C45H52F3NO8 and a molecular weight of 791.90 g/mol. Its IUPAC name is 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]-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-(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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4614969
• Molecular Formula: C45H52F3NO8
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.36
• IUPAC Name: 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]-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)c5ccco5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
• InChI: InChI=1S/C45H52F3NO8/c1-37(2)40(5)18-21-44(37,57-36(40)53)35(52)49(25-27-8-10-29(11-9-27)56-45(46,47)48)26-42(54)17-14-33-39(42,4)16-13-32-38(3)15-12-28(50)23-41(38)19-20-43(32,33)30(24-41)34(51)31-7-6-22-55-31/h6-11,19-20,22,24,28,32-33,50,54H,12-18,21,23,25-26H2,1-5H3
• InChIKey: CJTJSSKGESBVAY-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.90
LogP ≤ 5	8.10
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 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]-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-(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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 4614969) is 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]-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-(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]-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-(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]-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)c5ccco5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.

What is the InChIKey of 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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is CJTJSSKGESBVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F3NO8/c1-37(2)40(5)18-21-44(37,57-36(40)53)35(52)49(25-27-8-10-29(11-9-27)56-45(46,47)48)26-42(54)17-14-33-39(42,4)16-13-32-38(3)15-12-28(50)23-41(38)19-20-43(32,33)30(24-41)34(51)31-7-6-22-55-31/h6-11,19-20,22,24,28,32-33,50,54H,12-18,21,23,25-26H2,1-5H3.

What are the key properties of 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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 791.90 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4614969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).