[2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C32H35F3O7 — CID 24772759

About [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 24772759) has the molecular formula C32H35F3O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 24772759
• Molecular Formula: C32H35F3O7
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCC(=O)O[C@]1(C(=O)OCC(=O)c2ccc(F)cc2)[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/C32H35F3O7/c1-5-27(39)42-32(28(40)41-16-25(37)18-6-8-19(33)9-7-18)17(2)12-21-22-14-24(34)23-13-20(36)10-11-29(23,3)31(22,35)26(38)15-30(21,32)4/h6-11,13,17,21-22,24,26,38H,5,12,14-16H2,1-4H3/t17-,21+,22+,24+,26+,29+,30+,31+,32+/m1/s1
• InChIKey: XLAZTLPDVMPIFC-YRQMIFLQSA-N
• XLogP: 4.81
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 24772759) is [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCC(=O)O[C@]1(C(=O)OCC(=O)c2ccc(F)cc2)[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 [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is XLAZTLPDVMPIFC-YRQMIFLQSA-N. The full InChI is InChI=1S/C32H35F3O7/c1-5-27(39)42-32(28(40)41-16-25(37)18-6-8-19(33)9-7-18)17(2)12-21-22-14-24(34)23-13-20(36)10-11-29(23,3)31(22,35)26(38)15-30(21,32)4/h6-11,13,17,21-22,24,26,38H,5,12,14-16H2,1-4H3/t17-,21+,22+,24+,26+,29+,30+,31+,32+/m1/s1.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

[2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 588.62 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 24772759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).