(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H28BrFO4 — CID 56977536

IUPAC(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](C(Br)C(F)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H28BrFO4/c1-20-6-5-13-17(12(20)4-3-11(20)15(26)9-24)18(22)19(23)14-7-10(25)8-16(27)21(13,14)2/h7,11-13,16-19,24,27H,3-6,8-9H2,1-2H3/t11-,12+,13+,16?,17+,18?,19?,20-,21-/m1/s1
InChIKeyDOUKXIAGSLGKEY-HQSCBVJUSA-N
MW443.35 g/mol
LogP2.99
Rot. Bonds2

About (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56977536) has the molecular formula C21H28BrFO4 and a molecular weight of 443.35 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID56977536
Molecular FormulaC21H28BrFO4
Molecular Weight443.35 g/mol
Exact Mass442.12
IUPAC Name(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](C(Br)C(F)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H28BrFO4/c1-20-6-5-13-17(12(20)4-3-11(20)15(26)9-24)18(22)19(23)14-7-10(25)8-16(27)21(13,14)2/h7,11-13,16-19,24,27H,3-6,8-9H2,1-2H3/t11-,12+,13+,16?,17+,18?,19?,20-,21-/m1/s1
InChIKeyDOUKXIAGSLGKEY-HQSCBVJUSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10R,13S,14S,17S)-1-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70355800
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635918
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(8S,9S,10R,13S,14S,17S)-2-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54345914
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
(1R,8S,9S,10R,13S,14S,17S)-1-hydroxy-17-(2-hydroxyacetyl)-10-methyl-13-propa-1,2-dienyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88742947
(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57081693
(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
CID 56993125

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 56977536) is (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](C(Br)C(F)C4=CC(=O)CC(O)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DOUKXIAGSLGKEY-HQSCBVJUSA-N. The full InChI is InChI=1S/C21H28BrFO4/c1-20-6-5-13-17(12(20)4-3-11(20)15(26)9-24)18(22)19(23)14-7-10(25)8-16(27)21(13,14)2/h7,11-13,16-19,24,27H,3-6,8-9H2,1-2H3/t11-,12+,13+,16?,17+,18?,19?,20-,21-/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 443.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-7-bromo-6-fluoro-1-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56977536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).