N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C50H55ClF3NO7S — CID 3509520

About N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3509520) has the molecular formula C50H55ClF3NO7S and a molecular weight of 906.50 g/mol. Its IUPAC name is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 3509520
• Molecular Formula: C50H55ClF3NO7S
• Molecular Weight: 906.50 g/mol
• Exact Mass: 905.33
• IUPAC Name: N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(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)c5ccc(-c8cc(C(F)(F)F)ccc8Cl)o5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C
• InChI: InChI=1S/C50H55ClF3NO7S/c1-42(2)45(5)19-22-49(42,62-41(45)59)40(58)55(23-15-31-7-6-24-63-31)28-47(60)18-14-38-44(47,4)17-13-37-43(3)16-12-30(56)26-46(43)20-21-48(37,38)33(27-46)39(57)36-11-10-35(61-36)32-25-29(50(52,53)54)8-9-34(32)51/h6-11,20-21,24-25,27,30,37-38,56,60H,12-19,22-23,26,28H2,1-5H3
• InChIKey: LNTHKJODSMCFBH-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.50
LogP ≤ 5	10.65
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-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3509520) is N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(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)c5ccc(-c8cc(C(F)(F)F)ccc8Cl)o5)CC(O)CCC7(C)C6CCC43C)(OC1=O)C2(C)C.

What is the InChIKey of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is LNTHKJODSMCFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55ClF3NO7S/c1-42(2)45(5)19-22-49(42,62-41(45)59)40(58)55(23-15-31-7-6-24-63-31)28-47(60)18-14-38-44(47,4)17-13-37-43(3)16-12-30(56)26-46(43)20-21-48(37,38)33(27-46)39(57)36-11-10-35(61-36)32-25-29(50(52,53)54)8-9-34(32)51/h6-11,20-21,24-25,27,30,37-38,56,60H,12-19,22-23,26,28H2,1-5H3.

What are the key properties of N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 906.50 g/mol, XLogP of 10.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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-(2-thiophen-2-ylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3509520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).