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

C41H41ClF3NO5S — CID 3507426

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

17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3507426) has the molecular formula C41H41ClF3NO5S and a molecular weight of 752.30 g/mol. Its IUPAC name is 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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: 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 3507426
• Molecular Formula: C41H41ClF3NO5S
• Molecular Weight: 752.30 g/mol
• Exact Mass: 751.23
• IUPAC Name: 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C41H41ClF3NO5S/c1-25-5-3-17-39(2)33(15-18-40(39)24-46(38(49)51-40)19-16-29-6-4-20-52-29)30-11-8-26(21-28(47)10-7-25)22-31(30)37(48)36-14-13-35(50-36)32-23-27(41(43,44)45)9-12-34(32)42/h4-6,8-9,11-14,20,22-23,28,33,47H,3,7,10,15-19,21,24H2,1-2H3
• InChIKey: WGDDZNDJSJVCKV-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.30
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3507426) is 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

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

The InChIKey is WGDDZNDJSJVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClF3NO5S/c1-25-5-3-17-39(2)33(15-18-40(39)24-46(38(49)51-40)19-16-29-6-4-20-52-29)30-11-8-26(21-28(47)10-7-25)22-31(30)37(48)36-14-13-35(50-36)32-23-27(41(43,44)45)9-12-34(32)42/h4-6,8-9,11-14,20,22-23,28,33,47H,3,7,10,15-19,21,24H2,1-2H3.

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

17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 752.30 g/mol, XLogP of 10.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 3507426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).