2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile

C32H31F5N2O2 — CID 50996678

About 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile

2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile (PubChem CID 50996678) has the molecular formula C32H31F5N2O2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile
• PubChem CID: 50996678
• Molecular Formula: C32H31F5N2O2
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile
• SMILES: C[C@]12C[C@H](c3ccc(/C=C/CC(C#N)C#N)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H31F5N2O2/c1-29-16-26(21-7-5-19(6-8-21)3-2-4-20(17-38)18-39)28-24-12-10-23(40)15-22(24)9-11-25(28)27(29)13-14-30(29,41)31(33,34)32(35,36)37/h2-3,5-8,15,20,25-27,41H,4,9-14,16H2,1H3/b3-2+/t25?,26-,27?,29+,30+/m1/s1
• InChIKey: SMZPRZRXQHDSRI-PHHVHUCESA-N
• XLogP: 7.58
• TPSA: 84.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
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 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile?

The IUPAC name of 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile (CID 50996678) is 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile.

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

The canonical SMILES for 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile is C[C@]12C[C@H](c3ccc(/C=C/CC(C#N)C#N)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.

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

The InChIKey is SMZPRZRXQHDSRI-PHHVHUCESA-N. The full InChI is InChI=1S/C32H31F5N2O2/c1-29-16-26(21-7-5-19(6-8-21)3-2-4-20(17-38)18-39)28-24-12-10-23(40)15-22(24)9-11-25(28)27(29)13-14-30(29,41)31(33,34)32(35,36)37/h2-3,5-8,15,20,25-27,41H,4,9-14,16H2,1H3/b3-2+/t25?,26-,27?,29+,30+/m1/s1.

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

2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile has a molecular weight of 570.60 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]propanedinitrile is sourced from PubChem (CID 50996678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).