45043 <common-name>Clostebol acetate</common-name> <description nil="true"/> <cas>855-19-6</cas> <pubchem-id>13327</pubchem-id> <chemical-formula>C21H29ClO3</chemical-formula> <weight>364.9</weight> <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">2016-06-03T11:27:43Z</created-at> <updated-at type="dateTime">2026-08-21T19:47:54Z</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>DB15984</drugbank-id> <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@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O</moldb-smiles> <moldb-formula>C21H29ClO3</moldb-formula> <moldb-inchi>InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1</moldb-inchi> <moldb-inchikey>XYGMEFJSKQEBTO-KUJXMBTLSA-N</moldb-inchikey> <moldb-average-mass type="decimal">364.91</moldb-average-mass> <moldb-mono-mass type="decimal">364.1805225</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12762</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>CHEM043938</chemdb-id> <dsstox-id>DTXSID00234702</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004346</stoff-ident-id> <susdat-id>NS00009947</susdat-id> <iupac>(1S,3aS,3bR,9aR,9bS,11aS)-6-chloro-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate</iupac> <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area> <moldb-refractivity>98.37259999999995</moldb-refractivity> <moldb-polarizability>40.72216964366973</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>19.30957650515861</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.242019815115108</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.95</moldb-alogps-logp> <moldb-alogps-logs>-5.07</moldb-alogps-logs> <moldb-alogps-solubility>3.09e-03 g/l</moldb-alogps-solubility> </compound>