(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C22H27FO2 — CID 57205344

IUPAC(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1=CC(=O)C=C2C(=CF)[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C22H27FO2/c1-12-9-14(24)10-18-15(11-23)13(2)20-16-5-6-19(25)21(16,3)8-7-17(20)22(12,18)4/h9-11,13,16-17,20H,5-8H2,1-4H3/t13-,16+,17+,20+,21+,22-/m1/s1
InChIKeyIFKRMKUSEZCLTI-IRLJCBSGSA-N
MW342.45 g/mol
LogP4.96
Rot. Bonds

About (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57205344) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57205344
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1=CC(=O)C=C2C(=CF)[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C22H27FO2/c1-12-9-14(24)10-18-15(11-23)13(2)20-16-5-6-19(25)21(16,3)8-7-17(20)22(12,18)4/h9-11,13,16-17,20H,5-8H2,1-4H3/t13-,16+,17+,20+,21+,22-/m1/s1
InChIKeyIFKRMKUSEZCLTI-IRLJCBSGSA-N
XLogP4.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57180790
(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631871
(1S,2R,3R,10S,11R,12S,16S)-9-(fluoromethylidene)-2,3,10,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 57182762
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57002997
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
CID 70362974
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57205344) is (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is CC1=CC(=O)C=C2C(=CF)[C@@H](C)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C.
What is the InChIKey of (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IFKRMKUSEZCLTI-IRLJCBSGSA-N. The full InChI is InChI=1S/C22H27FO2/c1-12-9-14(24)10-18-15(11-23)13(2)20-16-5-6-19(25)21(16,3)8-7-17(20)22(12,18)4/h9-11,13,16-17,20H,5-8H2,1-4H3/t13-,16+,17+,20+,21+,22-/m1/s1.
What are the key properties of (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 342.45 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57205344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).