44221 <common-name>17H-Dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one, octadecahydro-3,5-dihydroxy-10,13-dimethyl-, (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-</common-name> <description nil="true"/> <cas>82543-16-6</cas> <pubchem-id>13075977</pubchem-id> <chemical-formula>C21H30O3</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">2016-06-03T10:36:49Z</created-at> <updated-at type="dateTime">2026-03-26T19:47:29Z</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>CC12CCC3C(C4CC4C4(O)CC(O)CCC34C)C1C1CC1C2=O</moldb-smiles> <moldb-formula>C21H30O3</moldb-formula> <moldb-inchi>InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3</moldb-inchi> <moldb-inchikey>GWUFXQIQXPASJU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">330.468</moldb-average-mass> <moldb-mono-mass type="decimal">330.219494826</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28565536</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>CHEM043116</chemdb-id> <dsstox-id>DTXSID501036465</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001943</stoff-ident-id> <susdat-id>NS00001648</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>57.53</moldb-polar-surface-area> <moldb-refractivity>90.63029999999996</moldb-refractivity> <moldb-polarizability>37.707722795104814</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.055837153866218</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.7261197724644104</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.99</moldb-alogps-logp> <moldb-alogps-logs>-3.67</moldb-alogps-logs> <moldb-alogps-solubility>7.09e-02 g/l</moldb-alogps-solubility> </compound>