(8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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

C28H31F5O2S — CID 87338041

About (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 87338041) has the molecular formula C28H31F5O2S and a molecular weight of 526.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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: 87338041
• Molecular Formula: C28H31F5O2S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.20
• IUPAC Name: (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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: CCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C28H31F5O2S/c1-3-36-19-8-4-16(5-9-19)22-15-25(2)23(12-13-26(25,35)27(29,30)28(31,32)33)21-10-6-17-14-18(34)7-11-20(17)24(21)22/h4-5,8-9,14,21-23,35H,3,6-7,10-13,15H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1
• InChIKey: VENHNEYODXAEBY-RXDLHWJPSA-N
• XLogP: 7.63
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 87338041) is (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 CCSc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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 VENHNEYODXAEBY-RXDLHWJPSA-N. The full InChI is InChI=1S/C28H31F5O2S/c1-3-36-19-8-4-16(5-9-19)22-15-25(2)23(12-13-26(25,35)27(29,30)28(31,32)33)21-10-6-17-14-18(34)7-11-20(17)24(21)22/h4-5,8-9,14,21-23,35H,3,6-7,10-13,15H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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-ethylsulfanylphenyl)-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 526.61 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-(4-ethylsulfanylphenyl)-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 87338041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).