S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

C22H28F2O3S — CID 87688694

About S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate

S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 87688694) has the molecular formula C22H28F2O3S and a molecular weight of 410.53 g/mol. Its IUPAC name is S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• PubChem CID: 87688694
• Molecular Formula: C22H28F2O3S
• Molecular Weight: 410.53 g/mol
• Exact Mass: 410.17
• IUPAC Name: S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@]3(F)C(O)CC2(C)C1C(=O)SCF
• InChI: InChI=1S/C22H28F2O3S/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,24)17(26)10-20(16,2)18(12)19(27)28-11-23/h6-7,9,12,15-18,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,18?,20?,21?,22-/m1/s1
• InChIKey: QGUFLCFQHAMXBS-ZDYFPJODSA-N
• XLogP: 4.41
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.53
LogP ≤ 5	4.41
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) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The IUPAC name of S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (CID 87688694) is S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

What is the SMILES notation for S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The canonical SMILES for S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@]3(F)C(O)CC2(C)C1C(=O)SCF.

What is the InChIKey of S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The InChIKey is QGUFLCFQHAMXBS-ZDYFPJODSA-N. The full InChI is InChI=1S/C22H28F2O3S/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,24)17(26)10-20(16,2)18(12)19(27)28-11-23/h6-7,9,12,15-18,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,18?,20?,21?,22-/m1/s1.

What are the key properties of S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 410.53 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 87688694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).