(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H30F6O2 — CID 87844992

About (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 87844992) has the molecular formula C32H30F6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 87844992
• Molecular Formula: C32H30F6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(-c4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H30F6O2/c1-29-17-26(20-4-2-18(3-5-20)19-6-9-22(33)10-7-19)28-24-13-11-23(39)16-21(24)8-12-25(28)27(29)14-15-30(29,40)31(34,35)32(36,37)38/h2-7,9-10,16,25-27,40H,8,11-15,17H2,1H3/t25-,26+,27-,29-,30-/m0/s1
• InChIKey: XSDBIABNXZZSKB-ZHAKMVSLSA-N
• XLogP: 8.32
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 87844992) is (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XSDBIABNXZZSKB-ZHAKMVSLSA-N. The full InChI is InChI=1S/C32H30F6O2/c1-29-17-26(20-4-2-18(3-5-20)19-6-9-22(33)10-7-19)28-24-13-11-23(39)16-21(24)8-12-25(28)27(29)14-15-30(29,40)31(34,35)32(36,37)38/h2-7,9-10,16,25-27,40H,8,11-15,17H2,1H3/t25-,26+,27-,29-,30-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 560.58 g/mol, XLogP of 8.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87844992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).