17'-(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

C34H39NO5S — CID 4107556

About 17'-(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'-(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 4107556) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is 17'-(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'-(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: 4107556
• Molecular Formula: C34H39NO5S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.25
• IUPAC Name: 17'-(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)c2ccco2)CC(O)CC1
• InChI: InChI=1S/C34H39NO5S/c1-23-6-3-15-33(2)29(13-16-34(33)22-35(32(38)40-34)17-14-26-7-5-19-41-26)27-12-10-24(20-25(36)11-9-23)21-28(27)31(37)30-8-4-18-39-30/h4-8,10,12,18-19,21,25,29,36H,3,9,11,13-17,20,22H2,1-2H3
• InChIKey: YKZSAWLSSDIYDP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	7.31
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'-(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'-(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 4107556) is 17'-(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'-(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'-(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)c2ccco2)CC(O)CC1.

What is the InChIKey of 17'-(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 YKZSAWLSSDIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-23-6-3-15-33(2)29(13-16-34(33)22-35(32(38)40-34)17-14-26-7-5-19-41-26)27-12-10-24(20-25(36)11-9-23)21-28(27)31(37)30-8-4-18-39-30/h4-8,10,12,18-19,21,25,29,36H,3,9,11,13-17,20,22H2,1-2H3.

What are the key properties of 17'-(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'-(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 573.76 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-(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 4107556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).