44286 <common-name>Pregn-4-ene-3,20-dione, 9-bromo-11β,17-dihydroxy-, (11β)-</common-name> <description nil="true"/> <cas>102445-69-2</cas> <pubchem-id>10928025</pubchem-id> <chemical-formula>C21H29BrO4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:40:27Z</created-at> <updated-at type="dateTime">2026-03-26T21:26:36Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(Br)[C@@]2([H])CCC2=CC(=O)CC[C@]12C</moldb-smiles> <moldb-formula>C21H29BrO4</moldb-formula> <moldb-inchi>InChI=1S/C21H29BrO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1</moldb-inchi> <moldb-inchikey>SGDGHSDACFEDOF-BPSSIEEOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">425.363</moldb-average-mass> <moldb-mono-mass type="decimal">424.124922</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9103269</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM043181</chemdb-id> <dsstox-id>DTXSID101223997</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002029</stoff-ident-id> <susdat-id>NS00003604</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>74.60000000000001</moldb-polar-surface-area> <moldb-refractivity>102.95239999999995</moldb-refractivity> <moldb-polarizability>41.3524098035865</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>12.668892764810348</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.2792673491484603</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.89</moldb-alogps-logp> <moldb-alogps-logs>-4.25</moldb-alogps-logs> <moldb-alogps-solubility>2.37e-02 g/l</moldb-alogps-solubility> </compound>