(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C19H22F4O — CID 154278254

IUPAC(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)(F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F
InChIInChI=1S/C19H22F4O/c1-16-6-3-11(24)9-15(16)18(20,21)10-12-13(16)4-7-17(2)14(12)5-8-19(17,22)23/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3/t12-,13+,14+,16-,17+/m1/s1
InChIKeyCYLNZVUNTIWLLI-PYOKUCOHSA-N
MW342.38 g/mol
LogP5.17
Rot. Bonds

About (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154278254) has the molecular formula C19H22F4O and a molecular weight of 342.38 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID154278254
Molecular FormulaC19H22F4O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)(F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F
InChIInChI=1S/C19H22F4O/c1-16-6-3-11(24)9-15(16)18(20,21)10-12-13(16)4-7-17(2)14(12)5-8-19(17,22)23/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3/t12-,13+,14+,16-,17+/m1/s1
InChIKeyCYLNZVUNTIWLLI-PYOKUCOHSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154141174
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
CID 86307677
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
2-[(8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-hydroxy-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 154161292
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
17-but-3-enyl-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 165145203
(8R,9S,10R,13S,14S,16R,17R)-6,6-difluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154278585

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 154278254) is (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1C(F)(F)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F.
What is the InChIKey of (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CYLNZVUNTIWLLI-PYOKUCOHSA-N. The full InChI is InChI=1S/C19H22F4O/c1-16-6-3-11(24)9-15(16)18(20,21)10-12-13(16)4-7-17(2)14(12)5-8-19(17,22)23/h3,6,9,12-14H,4-5,7-8,10H2,1-2H3/t12-,13+,14+,16-,17+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 342.38 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154278254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).