(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione

C21H26ClFO3 — CID 57037881

IUPAC(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C(=O)[C@]4(C)[C@@]3(Cl)CC[C@]12C
InChIInChI=1S/C21H26ClFO3/c1-11(24)13-6-7-14-15-5-4-12-10-16(25)17(23)18(26)20(12,3)21(15,22)9-8-19(13,14)2/h10,13-15,17H,4-9H2,1-3H3/t13-,14+,15+,17?,19-,20-,21-/m1/s1
InChIKeyHCWYKGUMDSFVON-PVJKRBEISA-N
MW380.89 g/mol
LogP4.21
Rot. Bonds1

About (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione

(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione (PubChem CID 57037881) has the molecular formula C21H26ClFO3 and a molecular weight of 380.89 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
PubChem CID57037881
Molecular FormulaC21H26ClFO3
Molecular Weight380.89 g/mol
Exact Mass380.16
IUPAC Name(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C(=O)[C@]4(C)[C@@]3(Cl)CC[C@]12C
InChIInChI=1S/C21H26ClFO3/c1-11(24)13-6-7-14-15-5-4-12-10-16(25)17(23)18(26)20(12,3)21(15,22)9-8-19(13,14)2/h10,13-15,17H,4-9H2,1-3H3/t13-,14+,15+,17?,19-,20-,21-/m1/s1
InChIKeyHCWYKGUMDSFVON-PVJKRBEISA-N
XLogP4.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione 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 (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The IUPAC name of (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione (CID 57037881) is (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione.
What is the SMILES notation for (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The canonical SMILES for (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(F)C(=O)[C@]4(C)[C@@]3(Cl)CC[C@]12C.
What is the InChIKey of (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The InChIKey is HCWYKGUMDSFVON-PVJKRBEISA-N. The full InChI is InChI=1S/C21H26ClFO3/c1-11(24)13-6-7-14-15-5-4-12-10-16(25)17(23)18(26)20(12,3)21(15,22)9-8-19(13,14)2/h10,13-15,17H,4-9H2,1-3H3/t13-,14+,15+,17?,19-,20-,21-/m1/s1.
What are the key properties of (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione has a molecular weight of 380.89 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione is sourced from PubChem (CID 57037881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).