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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C41H41ClF3NO5S — CID 3274188

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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3274188) 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3274188
• 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC21CN(CCc2cccs2)C(=O)O1
• InChI: InChI=1S/C41H41ClF3NO5S/c1-36-13-9-25(47)21-38(36)16-17-40(28(22-38)34(48)31-8-7-30(50-31)27-20-24(41(43,44)45)5-6-29(27)42)32(36)10-14-37(2)33(40)11-15-39(37)23-46(35(49)51-39)18-12-26-4-3-19-52-26/h3-8,16-17,19-20,22,25,32-33,47H,9-15,18,21,23H2,1-2H3
• InChIKey: VFLUBZOYAOLNJC-UHFFFAOYSA-N
• XLogP: 10.16
• 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	10.16
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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3274188) 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC21CN(CCc2cccs2)C(=O)O1.

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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is VFLUBZOYAOLNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClF3NO5S/c1-36-13-9-25(47)21-38(36)16-17-40(28(22-38)34(48)31-8-7-30(50-31)27-20-24(41(43,44)45)5-6-29(27)42)32(36)10-14-37(2)33(40)11-15-39(37)23-46(35(49)51-39)18-12-26-4-3-19-52-26/h3-8,16-17,19-20,22,25,32-33,47H,9-15,18,21,23H2,1-2H3.

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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 752.30 g/mol, XLogP of 10.16, 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3274188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).