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

C22H27FO4 — CID 22793293

IUPAC(8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H27FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7-8,11,13-14,17,19-20,24,26H,6,9-10H2,1-3H3/t11-,13+,14+,17+,19-,20-,21+,22+/m1/s1
InChIKeyGAKNWNHGESEUIO-SUGOBYDQSA-N
MW374.45 g/mol
LogP2.76
Rot. Bonds2

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

(8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22793293) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID22793293
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H27FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7-8,11,13-14,17,19-20,24,26H,6,9-10H2,1-3H3/t11-,13+,14+,17+,19-,20-,21+,22+/m1/s1
InChIKeyGAKNWNHGESEUIO-SUGOBYDQSA-N
XLogP2.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-9,10,13,16-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 167014421
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
(1S,2S,8S,11S,13R,14S,15S,17S)-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 71316379
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741
(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 102174752
(6S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10409468
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70527419
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 22793293) is (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GAKNWNHGESEUIO-SUGOBYDQSA-N. The full InChI is InChI=1S/C22H27FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7-8,11,13-14,17,19-20,24,26H,6,9-10H2,1-3H3/t11-,13+,14+,17+,19-,20-,21+,22+/m1/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22793293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).