[3H]dexamethasone   Click here for help

GtoPdb Ligand ID: 3447

Synonyms: [3H]-dexamethasone
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 94.83
Molecular weight 392.2
XLogP 1.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F
Isomeric SMILES OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChI Key UREBDLICKHMUKA-CXSFZGCWSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Synonyms Click here for help
[3H]-dexamethasone
Database Links Click here for help
ChEMBL Ligand CHEMBL384467
DrugCentral Ligand 824
GtoPdb PubChem SID 178100447
PubChem CID 5743
RCSB PDB Ligand DEX
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SynPHARM 8010 (in complex with Glucocorticoid receptor)