(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C21H31F — CID 22790924

IUPAC(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C21H31F/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
InChIKeyDLLIQVVOUQBHGG-GGLFOPPFSA-N
MW302.48 g/mol
LogP6.23
Rot. Bonds1

About (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22790924) has the molecular formula C21H31F and a molecular weight of 302.48 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22790924
Molecular FormulaC21H31F
Molecular Weight302.48 g/mol
Exact Mass302.24
IUPAC Name(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C21H31F/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
InChIKeyDLLIQVVOUQBHGG-GGLFOPPFSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene 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,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22790924) is (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is DLLIQVVOUQBHGG-GGLFOPPFSA-N. The full InChI is InChI=1S/C21H31F/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 302.48 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22790924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).