(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C21H34F2 — CID 91129477

IUPAC(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC(F)C4CCCC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C21H34F2/c1-4-14-8-9-15-17-13-18(22)16-7-5-6-10-20(16,3)21(17,23)12-11-19(14,15)2/h14-18H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19+,20-,21+/m0/s1
InChIKeyGNPABGAVRTWJRL-ACGMKOCKSA-N
MW324.50 g/mol
LogP6.49
Rot. Bonds1

About (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 91129477) has the molecular formula C21H34F2 and a molecular weight of 324.50 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID91129477
Molecular FormulaC21H34F2
Molecular Weight324.50 g/mol
Exact Mass324.26
IUPAC Name(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC(F)C4CCCC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C21H34F2/c1-4-14-8-9-15-17-13-18(22)16-7-5-6-10-20(16,3)21(17,23)12-11-19(14,15)2/h14-18H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19+,20-,21+/m0/s1
InChIKeyGNPABGAVRTWJRL-ACGMKOCKSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[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-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 91129477) is (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CC(F)C4CCCC[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is GNPABGAVRTWJRL-ACGMKOCKSA-N. The full InChI is InChI=1S/C21H34F2/c1-4-14-8-9-15-17-13-18(22)16-7-5-6-10-20(16,3)21(17,23)12-11-19(14,15)2/h14-18H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19+,20-,21+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,17S)-17-ethyl-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 324.50 g/mol, XLogP of 6.49, 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-6,9-difluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 91129477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).