[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

C22H25FO4 — CID 70386462

IUPAC[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@@H](F)C[C@@H]23)[C@@]2(C)C=CC(=O)C(OC(C)=O)=C12
InChIInChI=1S/C22H25FO4/c1-11-9-13-14(5-7-22(4)15(13)10-16(23)20(22)26)21(3)8-6-17(25)19(18(11)21)27-12(2)24/h6,8,13-16H,1,5,7,9-10H2,2-4H3/t13-,14+,15+,16+,21-,22+/m1/s1
InChIKeyLIQZCVYAORUMKN-NZYONPFJSA-N
MW372.44 g/mol
LogP3.87
Rot. Bonds1

About [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 70386462) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID70386462
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@@H](F)C[C@@H]23)[C@@]2(C)C=CC(=O)C(OC(C)=O)=C12
InChIInChI=1S/C22H25FO4/c1-11-9-13-14(5-7-22(4)15(13)10-16(23)20(22)26)21(3)8-6-17(25)19(18(11)21)27-12(2)24/h6,8,13-16H,1,5,7,9-10H2,2-4H3/t13-,14+,15+,16+,21-,22+/m1/s1
InChIKeyLIQZCVYAORUMKN-NZYONPFJSA-N
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 70386462) is [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@@H](F)C[C@@H]23)[C@@]2(C)C=CC(=O)C(OC(C)=O)=C12.
What is the InChIKey of [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is LIQZCVYAORUMKN-NZYONPFJSA-N. The full InChI is InChI=1S/C22H25FO4/c1-11-9-13-14(5-7-22(4)15(13)10-16(23)20(22)26)21(3)8-6-17(25)19(18(11)21)27-12(2)24/h6,8,13-16H,1,5,7,9-10H2,2-4H3/t13-,14+,15+,16+,21-,22+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 372.44 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 70386462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).