(11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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

C33H33F5O2S — CID 50907848

About (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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

(11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 50907848) has the molecular formula C33H33F5O2S and a molecular weight of 588.68 g/mol. Its IUPAC name is (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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: (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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: 50907848
• Molecular Formula: C33H33F5O2S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.21
• IUPAC Name: (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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(SCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H33F5O2S/c1-30-18-27(21-7-11-24(12-8-21)41-19-20-5-3-2-4-6-20)29-25-14-10-23(39)17-22(25)9-13-26(29)28(30)15-16-31(30,40)32(34,35)33(36,37)38/h2-8,11-12,17,26-28,40H,9-10,13-16,18-19H2,1H3/t26?,27-,28?,30+,31+/m1/s1
• InChIKey: MROBAJDZQBSLOQ-MUDKOERHSA-N
• XLogP: 8.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	8.81
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 (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 50907848) is (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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(SCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 MROBAJDZQBSLOQ-MUDKOERHSA-N. The full InChI is InChI=1S/C33H33F5O2S/c1-30-18-27(21-7-11-24(12-8-21)41-19-20-5-3-2-4-6-20)29-25-14-10-23(39)17-22(25)9-13-26(29)28(30)15-16-31(30,40)32(34,35)33(36,37)38/h2-8,11-12,17,26-28,40H,9-10,13-16,18-19H2,1H3/t26?,27-,28?,30+,31+/m1/s1.

What are the key properties of (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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?

(11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 588.68 g/mol, XLogP of 8.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-11-(4-benzylsulfanylphenyl)-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 50907848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).