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

C33H34F5NO3S — CID 50908074

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50908074) has the molecular formula C33H34F5NO3S and a molecular weight of 619.70 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 50908074
• Molecular Formula: C33H34F5NO3S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.22
• IUPAC Name: (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: [H]N=S(C)(=O)c1ccc(-c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
• InChI: InChI=1S/C33H34F5NO3S/c1-30-18-27(21-5-3-19(4-6-21)20-7-11-24(12-8-20)43(2,39)42)29-25-14-10-23(40)17-22(25)9-13-26(29)28(30)15-16-31(30,41)32(34,35)33(36,37)38/h3-8,11-12,17,26-28,39,41H,9-10,13-16,18H2,1-2H3/t26?,27-,28?,30+,31+,43?/m1/s1
• InChIKey: GUIKFMVRNUCWCC-RKTWWZKXSA-N
• XLogP: 8.22
• TPSA: 78.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50908074) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is [H]N=S(C)(=O)c1ccc(-c2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.

What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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 GUIKFMVRNUCWCC-RKTWWZKXSA-N. The full InChI is InChI=1S/C33H34F5NO3S/c1-30-18-27(21-5-3-19(4-6-21)20-7-11-24(12-8-20)43(2,39)42)29-25-14-10-23(40)17-22(25)9-13-26(29)28(30)15-16-31(30,41)32(34,35)33(36,37)38/h3-8,11-12,17,26-28,39,41H,9-10,13-16,18H2,1-2H3/t26?,27-,28?,30+,31+,43?/m1/s1.

What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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 619.70 g/mol, XLogP of 8.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-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 50908074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).