13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C37H40F3NO4S — CID 4285214

About 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 4285214) has the molecular formula C37H40F3NO4S and a molecular weight of 651.79 g/mol. Its IUPAC name is 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 4285214
• Molecular Formula: C37H40F3NO4S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.26
• IUPAC Name: 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: CC1=CCCC2(C)C(CCC23CN(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C37H40F3NO4S/c1-24-6-4-16-35(2)32(14-17-36(35)23-41(34(44)45-36)18-15-29-9-5-19-46-29)30-13-11-25(20-28(42)12-10-24)21-31(30)33(43)26-7-3-8-27(22-26)37(38,39)40/h3,5-9,11,13,19,21-22,28,32,42H,4,10,12,14-18,20,23H2,1-2H3
• InChIKey: RVZPEXHXFSBRBM-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The IUPAC name of 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 4285214) is 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

What is the SMILES notation for 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCCC2(C)C(CCC23CN(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is RVZPEXHXFSBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3NO4S/c1-24-6-4-16-35(2)32(14-17-36(35)23-41(34(44)45-36)18-15-29-9-5-19-46-29)30-13-11-25(20-28(42)12-10-24)21-31(30)33(43)26-7-3-8-27(22-26)37(38,39)40/h3,5-9,11,13,19,21-22,28,32,42H,4,10,12,14-18,20,23H2,1-2H3.

What are the key properties of 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 651.79 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 4285214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).