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

C25H30Cl2F2O6 — CID 18394569

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

ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18394569) has the molecular formula C25H30Cl2F2O6 and a molecular weight of 535.41 g/mol. Its IUPAC name is ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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: ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18394569
• Molecular Formula: C25H30Cl2F2O6
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.14
• IUPAC Name: ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C25H30Cl2F2O6/c1-5-34-21(33)25(35-20(32)19(26)27)12(2)8-14-15-10-17(28)16-9-13(30)6-7-22(16,3)24(15,29)18(31)11-23(14,25)4/h6-7,9,12,14-15,17-19,31H,5,8,10-11H2,1-4H3/t12-,14+,15+,17+,18+,22+,23+,24+,25+/m1/s1
• InChIKey: AVQCCTKWCSNCEF-MKPGGGGISA-N
• XLogP: 4.20
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	4.20
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 ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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 ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 18394569) is ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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 ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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 ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

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

The InChIKey is AVQCCTKWCSNCEF-MKPGGGGISA-N. The full InChI is InChI=1S/C25H30Cl2F2O6/c1-5-34-21(33)25(35-20(32)19(26)27)12(2)8-14-15-10-17(28)16-9-13(30)6-7-22(16,3)24(15,29)18(31)11-23(14,25)4/h6-7,9,12,14-15,17-19,31H,5,8,10-11H2,1-4H3/t12-,14+,15+,17+,18+,22+,23+,24+,25+/m1/s1.

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

ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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 535.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-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 18394569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).