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

C33H32F5NO2 — CID 50997203

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

(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50997203) has the molecular formula C33H32F5NO2 and a molecular weight of 569.61 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 50997203
• Molecular Formula: C33H32F5NO2
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(/C=C/c4ccccn4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H32F5NO2/c1-30-19-27(21-8-5-20(6-9-21)7-11-23-4-2-3-17-39-23)29-25-14-12-24(40)18-22(25)10-13-26(29)28(30)15-16-31(30,41)32(34,35)33(36,37)38/h2-9,11,17-18,26-28,41H,10,12-16,19H2,1H3/b11-7+/t26?,27-,28?,30+,31+/m1/s1
• InChIKey: KIRGAGXCCMJYTM-NMGFIISLSA-N
• XLogP: 8.08
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	8.08
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)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50997203) is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(/C=C/c4ccccn4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.

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

The InChIKey is KIRGAGXCCMJYTM-NMGFIISLSA-N. The full InChI is InChI=1S/C33H32F5NO2/c1-30-19-27(21-8-5-20(6-9-21)7-11-23-4-2-3-17-39-23)29-25-14-12-24(40)18-22(25)10-13-26(29)28(30)15-16-31(30,41)32(34,35)33(36,37)38/h2-9,11,17-18,26-28,41H,10,12-16,19H2,1H3/b11-7+/t26?,27-,28?,30+,31+/m1/s1.

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

(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 569.61 g/mol, XLogP of 8.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50997203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).