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

C22H27FO3S — CID 88907818

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

S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 88907818) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

• Compound Name: S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• PubChem CID: 88907818
• Molecular Formula: C22H27FO3S
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.17
• IUPAC Name: S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
• SMILES: CSC(=O)[C@@]1(O)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C22H27FO3S/c1-12-9-16-14-11-18(23)17-10-13(24)5-7-20(17,2)15(14)6-8-21(16,3)22(12,26)19(25)27-4/h5-7,10,12,14,16,18,26H,8-9,11H2,1-4H3/t12-,14?,16?,18+,20-,21+,22+/m1/s1
• InChIKey: SCJMWFKCELLZOB-ATCVLMMKSA-N
• XLogP: 4.03
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate?

The IUPAC name of S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate (CID 88907818) is S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate.

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

The canonical SMILES for S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is CSC(=O)[C@@]1(O)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.

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

The InChIKey is SCJMWFKCELLZOB-ATCVLMMKSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-12-9-16-14-11-18(23)17-10-13(24)5-7-20(17,2)15(14)6-8-21(16,3)22(12,26)19(25)27-4/h5-7,10,12,14,16,18,26H,8-9,11H2,1-4H3/t12-,14?,16?,18+,20-,21+,22+/m1/s1.

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

S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 390.52 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 88907818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).