methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C25H31Cl2FO8S — CID 18394638

About methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18394638) has the molecular formula C25H31Cl2FO8S and a molecular weight of 581.49 g/mol. Its IUPAC name is methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18394638
• Molecular Formula: C25H31Cl2FO8S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.11
• IUPAC Name: methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C(Cl)Cl)C(=O)OCS(C)(=O)=O
• InChI: InChI=1S/C25H31Cl2FO8S/c1-13-9-17-16-6-5-14-10-15(29)7-8-22(14,2)24(16,28)18(30)11-23(17,3)25(13,36-20(31)19(26)27)21(32)35-12-37(4,33)34/h7-8,10,13,16-19,30H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,22+,23+,24+,25+/m1/s1
• InChIKey: OBSQPKNVGLMJJO-NSZFSPNESA-N
• XLogP: 3.23
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 18394638) is methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C(Cl)Cl)C(=O)OCS(C)(=O)=O.

What is the InChIKey of methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is OBSQPKNVGLMJJO-NSZFSPNESA-N. The full InChI is InChI=1S/C25H31Cl2FO8S/c1-13-9-17-16-6-5-14-10-15(29)7-8-22(14,2)24(16,28)18(30)11-23(17,3)25(13,36-20(31)19(26)27)21(32)35-12-37(4,33)34/h7-8,10,13,16-19,30H,5-6,9,11-12H2,1-4H3/t13-,16+,17+,18+,22+,23+,24+,25+/m1/s1.

What are the key properties of methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 581.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfonylmethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18394638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).