(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C19H24F2O3 — CID 11002232

IUPAC(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCO[C@H]1C[C@]2(C)[C@@H](O)[C@H]([18F])C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21
InChIInChI=1S/C19H24F2O3/c1-19-8-15(24-2)16-9-5-6-14(22)17(21)10(9)3-4-11(16)12(19)7-13(20)18(19)23/h5-6,11-13,15-16,18,22-23H,3-4,7-8H2,1-2H3/t11-,12-,13+,15-,16+,18-,19-/m0/s1/i20-1
InChIKeyGWLRWTGQFYMBFK-MIVGZLAJSA-N
MW337.40 g/mol
LogP3.32
Rot. Bonds1

About (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11002232) has the molecular formula C19H24F2O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID11002232
Molecular FormulaC19H24F2O3
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCO[C@H]1C[C@]2(C)[C@@H](O)[C@H]([18F])C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21
InChIInChI=1S/C19H24F2O3/c1-19-8-15(24-2)16-9-5-6-14(22)17(21)10(9)3-4-11(16)12(19)7-13(20)18(19)23/h5-6,11-13,15-16,18,22-23H,3-4,7-8H2,1-2H3/t11-,12-,13+,15-,16+,18-,19-/m0/s1/i20-1
InChIKeyGWLRWTGQFYMBFK-MIVGZLAJSA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,11S,13S,14S,16S)-16-bromo-4-fluoro-3-hydroxy-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250182
(8S,9S,11S,13S,14S,17R)-17-ethynyl-4-fluoro-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53322125
[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11091083
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8S,9S,11S,13S,14S,16S,17S)-16-fluoro-11-methoxy-13-methyl-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10387217
(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 22791896
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
(8S,9S,10R,11R,13S,14S,16R,17S)-16-fluoro-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 67024757
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91742344
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 11002232) is (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CO[C@H]1C[C@]2(C)[C@@H](O)[C@H]([18F])C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21.
What is the InChIKey of (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GWLRWTGQFYMBFK-MIVGZLAJSA-N. The full InChI is InChI=1S/C19H24F2O3/c1-19-8-15(24-2)16-9-5-6-14(22)17(21)10(9)3-4-11(16)12(19)7-13(20)18(19)23/h5-6,11-13,15-16,18,22-23H,3-4,7-8H2,1-2H3/t11-,12-,13+,15-,16+,18-,19-/m0/s1/i20-1.
What are the key properties of (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 337.40 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,16R,17R)-16-(18F)fluoro-4-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11002232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).