APR19   

GtoPdb Ligand ID: 8662

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 0
Molecular weight 322.25
XLogP 6.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES FC1CCC2(C(=CCC3C2CCC2(C3CCC(C2F)C)C)C1)C
Isomeric SMILES F[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@H]([C@@H]2F)C)C)C1)C
InChI InChI=1S/C21H32F2/c1-13-4-7-17-16-6-5-14-12-15(22)8-10-20(14,2)18(16)9-11-21(17,3)19(13)23/h5,13,15-19H,4,6-12H2,1-3H3/t13-,15+,16?,17?,18?,19+,20+,21+/m1/s1
InChI Key UEILQXVVJHZGQK-KYFJQHFKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
Database Links
GtoPdb PubChem SID 252166862
PubChem CID 54596718
Search Google for chemical match using the InChIKey UEILQXVVJHZGQK-KYFJQHFKSA-N
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Search UniChem for chemical match using the InChIKey UEILQXVVJHZGQK-KYFJQHFKSA-N
Search UniChem for chemicals with the same backbone UEILQXVVJHZGQK