(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione

C22H22F2O5 — CID 57220247

IUPAC(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESC=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC(=O)[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H22F2O5/c1-10-4-12-13-7-15(23)14-5-11(26)6-17(28)21(14,3)22(13,24)18(29)8-20(12,2)19(10)16(27)9-25/h5,7,12-13,19,25H,1,4,6,8-9H2,2-3H3/t12-,13-,19+,20-,21+,22-/m0/s1
InChIKeyQIKBDLJRPITAGO-KTENCOKQSA-N
MW404.41 g/mol
LogP2.39
Rot. Bonds2

About (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione

(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione (PubChem CID 57220247) has the molecular formula C22H22F2O5 and a molecular weight of 404.41 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione
PubChem CID57220247
Molecular FormulaC22H22F2O5
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESC=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC(=O)[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H22F2O5/c1-10-4-12-13-7-15(23)14-5-11(26)6-17(28)21(14,3)22(13,24)18(29)8-20(12,2)19(10)16(27)9-25/h5,7,12-13,19,25H,1,4,6,8-9H2,2-3H3/t12-,13-,19+,20-,21+,22-/m0/s1
InChIKeyQIKBDLJRPITAGO-KTENCOKQSA-N
XLogP2.39
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione?
The IUPAC name of (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione (CID 57220247) is (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione.
What is the SMILES notation for (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione?
The canonical SMILES for (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione is C=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC(=O)[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione?
The InChIKey is QIKBDLJRPITAGO-KTENCOKQSA-N. The full InChI is InChI=1S/C22H22F2O5/c1-10-4-12-13-7-15(23)14-5-11(26)6-17(28)21(14,3)22(13,24)18(29)8-20(12,2)19(10)16(27)9-25/h5,7,12-13,19,25H,1,4,6,8-9H2,2-3H3/t12-,13-,19+,20-,21+,22-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione?
(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione has a molecular weight of 404.41 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione is sourced from PubChem (CID 57220247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).