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

C21H26BrFO6 — CID 22806061

IUPAC(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](Br)[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C21H26BrFO6/c1-18-4-3-11(25)5-10(18)6-13(22)17-12-7-14(26)21(29,16(28)9-24)19(12,2)8-15(27)20(17,18)23/h3-5,12-15,17,24,26-27,29H,6-9H2,1-2H3/t12-,13+,14+,15-,17+,18-,19-,20+,21-/m0/s1
InChIKeyFMHXFQMCENRJKL-CQOMAYTQSA-N
MW473.34 g/mol
LogP0.99
Rot. Bonds2

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

(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22806061) has the molecular formula C21H26BrFO6 and a molecular weight of 473.34 g/mol. Its IUPAC name is (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID22806061
Molecular FormulaC21H26BrFO6
Molecular Weight473.34 g/mol
Exact Mass472.09
IUPAC Name(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](Br)[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C21H26BrFO6/c1-18-4-3-11(25)5-10(18)6-13(22)17-12-7-14(26)21(29,16(28)9-24)19(12,2)8-15(27)20(17,18)23/h3-5,12-15,17,24,26-27,29H,6-9H2,1-2H3/t12-,13+,14+,15-,17+,18-,19-,20+,21-/m0/s1
InChIKeyFMHXFQMCENRJKL-CQOMAYTQSA-N
XLogP0.99
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172
[2-[(7R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-7-bromo-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806059
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22806064

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 22806061) is (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1C[C@@H](Br)[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FMHXFQMCENRJKL-CQOMAYTQSA-N. The full InChI is InChI=1S/C21H26BrFO6/c1-18-4-3-11(25)5-10(18)6-13(22)17-12-7-14(26)21(29,16(28)9-24)19(12,2)8-15(27)20(17,18)23/h3-5,12-15,17,24,26-27,29H,6-9H2,1-2H3/t12-,13+,14+,15-,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 473.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22806061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).