4-[(E)-2-[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]ethenyl]benzoic acid

C35H33F5O4 — CID 50996505

About 4-[(E)-2-[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]ethenyl]benzoic acid

4-[(E)-2-[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]ethenyl]benzoic acid (PubChem CID 50996505) has the molecular formula C35H33F5O4 and a molecular weight of 612.64 g/mol. Its IUPAC name is 4-[(E)-2-[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]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[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]ethenyl]benzoic acid
• PubChem CID: 50996505
• Molecular Formula: C35H33F5O4
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.23
• IUPAC Name: 4-[(E)-2-[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]ethenyl]benzoic acid
• SMILES: C[C@]12C[C@H](c3ccc(/C=C/c4ccc(C(=O)O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H33F5O4/c1-32-19-28(22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)31(42)43)30-26-15-13-25(41)18-24(26)12-14-27(30)29(32)16-17-33(32,44)34(36,37)35(38,39)40/h2-11,18,27-29,44H,12-17,19H2,1H3,(H,42,43)/b3-2+/t27?,28-,29?,32+,33+/m1/s1
• InChIKey: RKDCIVMKHWIXSP-DAJFXDCDSA-N
• XLogP: 8.38
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[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]ethenyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[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]ethenyl]benzoic acid (CID 50996505) is 4-[(E)-2-[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]ethenyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[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]ethenyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[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]ethenyl]benzoic acid is C[C@]12C[C@H](c3ccc(/C=C/c4ccc(C(=O)O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of 4-[(E)-2-[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]ethenyl]benzoic acid?

The InChIKey is RKDCIVMKHWIXSP-DAJFXDCDSA-N. The full InChI is InChI=1S/C35H33F5O4/c1-32-19-28(22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)31(42)43)30-26-15-13-25(41)18-24(26)12-14-27(30)29(32)16-17-33(32,44)34(36,37)35(38,39)40/h2-11,18,27-29,44H,12-17,19H2,1H3,(H,42,43)/b3-2+/t27?,28-,29?,32+,33+/m1/s1.

What are the key properties of 4-[(E)-2-[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]ethenyl]benzoic acid?

4-[(E)-2-[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]ethenyl]benzoic acid has a molecular weight of 612.64 g/mol, XLogP of 8.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[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]ethenyl]benzoic acid is sourced from PubChem (CID 50996505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).