(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

C19H22BrFO3 — CID 10250182

IUPAC(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
SMILESCO[C@H]1C[C@]2(C)C(=O)[C@@H](Br)C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21
InChIInChI=1S/C19H22BrFO3/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/h5-6,11-13,15-16,22H,3-4,7-8H2,1-2H3/t11-,12-,13-,15-,16+,19-/m0/s1
InChIKeyLYFCQVCUUAFTFI-UDKKJPAVSA-N
MW397.28 g/mol
LogP3.95
Rot. Bonds1

About (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

(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 (PubChem CID 10250182) has the molecular formula C19H22BrFO3 and a molecular weight of 397.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10250182
Molecular FormulaC19H22BrFO3
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC Name(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
SMILESCO[C@H]1C[C@]2(C)C(=O)[C@@H](Br)C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21
InChIInChI=1S/C19H22BrFO3/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/h5-6,11-13,15-16,22H,3-4,7-8H2,1-2H3/t11-,12-,13-,15-,16+,19-/m0/s1
InChIKeyLYFCQVCUUAFTFI-UDKKJPAVSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
(8R,9S,13S,14S,16R)-16-bromo-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154301910
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(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,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 70401423
[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 56642965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C[C@]2(C)C(=O)[C@@H](Br)C[C@H]2[C@@H]2CCc3c(ccc(O)c3F)[C@H]21.
What is the InChIKey of (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?
The InChIKey is LYFCQVCUUAFTFI-UDKKJPAVSA-N. The full InChI is InChI=1S/C19H22BrFO3/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/h5-6,11-13,15-16,22H,3-4,7-8H2,1-2H3/t11-,12-,13-,15-,16+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.28 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10250182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).