methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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

C24H29Cl2FO6 — CID 137363234

About methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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

methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 137363234) has the molecular formula C24H29Cl2FO6 and a molecular weight of 503.39 g/mol. Its IUPAC name is methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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: methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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: 137363234
• Molecular Formula: C24H29Cl2FO6
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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: COC(=O)[C@]1(OC(=O)C(Cl)Cl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C24H29Cl2FO6/c1-12-9-16-15-6-5-13-10-14(28)7-8-21(13,2)23(15,27)17(29)11-22(16,3)24(12,20(31)32-4)33-19(30)18(25)26/h7-8,10,12,15-18,29H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,21-,22-,23-,24+/m0/s1
• InChIKey: QMTJTPMTNVSKNJ-WIXANMDZSA-N
• XLogP: 3.86
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 137363234) is methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 COC(=O)[C@]1(OC(=O)C(Cl)Cl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 QMTJTPMTNVSKNJ-WIXANMDZSA-N. The full InChI is InChI=1S/C24H29Cl2FO6/c1-12-9-16-15-6-5-13-10-14(28)7-8-21(13,2)23(15,27)17(29)11-22(16,3)24(12,20(31)32-4)33-19(30)18(25)26/h7-8,10,12,15-18,29H,5-6,9,11H2,1-4H3/t12-,15-,16-,17-,21-,22-,23-,24+/m0/s1.

What are the key properties of methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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?

methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 503.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,9R,10S,11S,13S,14S,16S,17S)-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 137363234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).