45432 <common-name>17a-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one</common-name> <description nil="true"/> <cas>2787-02-2</cas> <pubchem-id nil="true"/> <chemical-formula>C22H28O3</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">2016-06-03T12:03:57Z</created-at> <updated-at type="dateTime">2016-11-09T01:23:06Z</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(O)=C1/C[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(C)CC[C@]23[H])=CC1=O</moldb-smiles> <moldb-formula>C22H28O3</moldb-formula> <moldb-inchi>InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/m1/s1</moldb-inchi> <moldb-inchikey>FYEOMZSZJFOTGQ-GXWGVVPNSA-N</moldb-inchikey> <moldb-average-mass type="decimal">340.463</moldb-average-mass> <moldb-mono-mass type="decimal">340.203844762</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM044327</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006052</stoff-ident-id> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>57.53</moldb-polar-surface-area> <moldb-refractivity>98.25519999999996</moldb-refractivity> <moldb-polarizability>38.72566946451093</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>8.836759040887607</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.6637333549461348</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.81</moldb-alogps-logp> <moldb-alogps-logs>-4.60</moldb-alogps-logs> <moldb-alogps-solubility>8.53e-03 g/l</moldb-alogps-solubility> </compound>