S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate

C24H31F3O3S — CID 153400166

About S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate

S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate (PubChem CID 153400166) has the molecular formula C24H31F3O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate
• PubChem CID: 153400166
• Molecular Formula: C24H31F3O3S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.19
• IUPAC Name: S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate
• SMILES: C[C@@H]1CCC2C3C[C@H](F)CC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)C1C(=O)SCF
• InChI: InChI=1S/C24H31F3O3S/c1-13-4-5-17-18-10-15(26)8-14-9-16(28)6-7-23(14,3)24(18,27)19(29)11-22(17,2)20(13)21(30)31-12-25/h6-7,9,13,15,17-20,29H,4-5,8,10-12H2,1-3H3/t13-,15-,17?,18?,19?,20?,22?,23?,24+/m1/s1
• InChIKey: GVEZMWZRCIESAM-KRRDYFASSA-N
• XLogP: 5.13
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate?

The IUPAC name of S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate (CID 153400166) is S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate.

What is the SMILES notation for S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate?

The canonical SMILES for S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate is C[C@@H]1CCC2C3C[C@H](F)CC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)C1C(=O)SCF.

What is the InChIKey of S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate?

The InChIKey is GVEZMWZRCIESAM-KRRDYFASSA-N. The full InChI is InChI=1S/C24H31F3O3S/c1-13-4-5-17-18-10-15(26)8-14-9-16(28)6-7-23(14,3)24(18,27)19(29)11-22(17,2)20(13)21(30)31-12-25/h6-7,9,13,15,17-20,29H,4-5,8,10-12H2,1-3H3/t13-,15-,17?,18?,19?,20?,22?,23?,24+/m1/s1.

What are the key properties of S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate?

S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate has a molecular weight of 456.57 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (1R,9S,15R)-1,9-difluoro-19-hydroxy-2,15,17-trimethyl-5-oxotetracyclo[9.8.0.02,7.012,17]nonadeca-3,6-diene-16-carbothioate is sourced from PubChem (CID 153400166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).