(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C31H32F5NO2 — CID 87844621

IUPAC(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H32F5NO2/c1-28-16-25(19-6-4-18(5-7-19)21-3-2-14-37-17-21)27-23-11-9-22(38)15-20(23)8-10-24(27)26(28)12-13-29(28,39)30(32,33)31(34,35)36/h2-7,14-15,17,23-27,39H,8-13,16H2,1H3/t23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyJNDOYZPFWCGZBS-NXMYGBAKSA-N
MW545.59 g/mol
LogP7.51
Rot. Bonds3

About (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 87844621) has the molecular formula C31H32F5NO2 and a molecular weight of 545.59 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID87844621
Molecular FormulaC31H32F5NO2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H32F5NO2/c1-28-16-25(19-6-4-18(5-7-19)21-3-2-14-37-17-21)27-23-11-9-22(38)15-20(23)8-10-24(27)26(28)12-13-29(28,39)30(32,33)31(34,35)36/h2-7,14-15,17,23-27,39H,8-13,16H2,1H3/t23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyJNDOYZPFWCGZBS-NXMYGBAKSA-N
XLogP7.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 87844621) is (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JNDOYZPFWCGZBS-NXMYGBAKSA-N. The full InChI is InChI=1S/C31H32F5NO2/c1-28-16-25(19-6-4-18(5-7-19)21-3-2-14-37-17-21)27-23-11-9-22(38)15-20(23)8-10-24(27)26(28)12-13-29(28,39)30(32,33)31(34,35)36/h2-7,14-15,17,23-27,39H,8-13,16H2,1H3/t23-,24-,25+,26-,27+,28-,29-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 545.59 g/mol, XLogP of 7.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87844621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).