ethyl (2E,4E)-5-[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]penta-2,4-dienoate

C33H35F5O4 — CID 50996853

About ethyl (2E,4E)-5-[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]penta-2,4-dienoate

ethyl (2E,4E)-5-[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]penta-2,4-dienoate (PubChem CID 50996853) has the molecular formula C33H35F5O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[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]penta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-5-[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]penta-2,4-dienoate
• PubChem CID: 50996853
• Molecular Formula: C33H35F5O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: ethyl (2E,4E)-5-[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]penta-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C33H35F5O4/c1-3-42-28(40)7-5-4-6-20-8-10-21(11-9-20)26-19-30(2)27(16-17-31(30,41)32(34,35)33(36,37)38)25-14-12-22-18-23(39)13-15-24(22)29(25)26/h4-11,18,25-27,41H,3,12-17,19H2,1-2H3/b6-4+,7-5+/t25?,26-,27?,30+,31+/m1/s1
• InChIKey: YKPZEAJADQBXOE-POCPPSCDSA-N
• XLogP: 7.65
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[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]penta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-5-[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]penta-2,4-dienoate (CID 50996853) is ethyl (2E,4E)-5-[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]penta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E)-5-[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]penta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E)-5-[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]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of ethyl (2E,4E)-5-[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]penta-2,4-dienoate?

The InChIKey is YKPZEAJADQBXOE-POCPPSCDSA-N. The full InChI is InChI=1S/C33H35F5O4/c1-3-42-28(40)7-5-4-6-20-8-10-21(11-9-20)26-19-30(2)27(16-17-31(30,41)32(34,35)33(36,37)38)25-14-12-22-18-23(39)13-15-24(22)29(25)26/h4-11,18,25-27,41H,3,12-17,19H2,1-2H3/b6-4+,7-5+/t25?,26-,27?,30+,31+/m1/s1.

What are the key properties of ethyl (2E,4E)-5-[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]penta-2,4-dienoate?

ethyl (2E,4E)-5-[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]penta-2,4-dienoate has a molecular weight of 590.63 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-5-[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]penta-2,4-dienoate is sourced from PubChem (CID 50996853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).