[3H]ORG2058   

GtoPdb Ligand ID: 3454

Synonyms: [3H]-ORG2058
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.37
Molecular weight 344.24
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC1CC2C(C1C(=O)CO)(C)CCC1C2CCC2=CC(=O)CCC12
Isomeric SMILES CC[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)CO)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
InChI Key IJLXLZGJDSJGIQ-BILPMHSYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one-tritiated
Synonyms
[3H]-ORG2058
Database Links
ChEMBL Ligand CHEMBL2311103
GtoPdb PubChem SID 178100452
PubChem CID 119086
Search Google for chemical match using the InChIKey IJLXLZGJDSJGIQ-BILPMHSYSA-N
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Search UniChem for chemical match using the InChIKey IJLXLZGJDSJGIQ-BILPMHSYSA-N
Search UniChem for chemicals with the same backbone IJLXLZGJDSJGIQ