21264 <common-name>3beta-Acetoxy-5-pregnene-20-one</common-name> <description nil="true"/> <cas>1778-02-5</cas> <pubchem-id>15686</pubchem-id> <chemical-formula>C23H34O3</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">2016-05-22T06:51:30Z</created-at> <updated-at type="dateTime">2026-05-14T19:43:37Z</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>DB14626</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])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)C(C)=O</moldb-smiles> <moldb-formula>C23H34O3</moldb-formula> <moldb-inchi>InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1</moldb-inchi> <moldb-inchikey>CRRKVZVYZQXICQ-RJJCNJEVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">358.522</moldb-average-mass> <moldb-mono-mass type="decimal">358.250794955</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.02</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>14920</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>CHEM020159</chemdb-id> <dsstox-id>DTXSID3048942</dsstox-id> <toxcast-id>48942</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00014008</susdat-id> <iupac>(1S,3aS,3bS,7S,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate</iupac> <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area> <moldb-refractivity>102.90819999999997</moldb-refractivity> <moldb-polarizability>42.47567205455617</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>19.403038799839706</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.844095470891735</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.51</moldb-alogps-logp> <moldb-alogps-logs>-5.28</moldb-alogps-logs> <moldb-alogps-solubility>1.88e-03 g/l</moldb-alogps-solubility> </compound>