S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate

C24H32F2O4S — CID 91492763

About S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate

S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 91492763) has the molecular formula C24H32F2O4S and a molecular weight of 454.58 g/mol. Its IUPAC name is S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
• PubChem CID: 91492763
• Molecular Formula: C24H32F2O4S
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.20
• IUPAC Name: S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
• SMILES: CCC12C(O)CC3(C)C(CC(C)C3(O)C(=O)SCF)C1CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1S/C24H32F2O4S/c1-5-23-16(10-18(26)17-9-14(27)6-7-21(17,23)3)15-8-13(2)24(30,20(29)31-12-25)22(15,4)11-19(23)28/h6-7,9,13,15-16,18-19,28,30H,5,8,10-12H2,1-4H3
• InChIKey: KHXKDRUWCPPEEF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?

The IUPAC name of S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate (CID 91492763) is S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate.

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

The canonical SMILES for S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate is CCC12C(O)CC3(C)C(CC(C)C3(O)C(=O)SCF)C1CC(F)C1=CC(=O)C=CC12C.

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

The InChIKey is KHXKDRUWCPPEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O4S/c1-5-23-16(10-18(26)17-9-14(27)6-7-21(17,23)3)15-8-13(2)24(30,20(29)31-12-25)22(15,4)11-19(23)28/h6-7,9,13,15-16,18-19,28,30H,5,8,10-12H2,1-4H3.

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

S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 454.58 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 91492763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).