20979 <common-name>Gefarnate</common-name> <description nil="true"/> <cas>51-77-4</cas> <pubchem-id>5282182</pubchem-id> <chemical-formula>C27H44O2</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">2016-05-22T06:36:01Z</created-at> <updated-at type="dateTime">2026-05-14T19:16:58Z</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>DB12079</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(CC\C(C)=C(/[H])CCC(=O)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C</moldb-smiles> <moldb-formula>C27H44O2</moldb-formula> <moldb-inchi>InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+</moldb-inchi> <moldb-inchikey>ZPACYDRSPFRDHO-ROBAGEODSA-N</moldb-inchikey> <moldb-average-mass type="decimal">400.647</moldb-average-mass> <moldb-mono-mass type="decimal">400.334130657</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>8.18</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4445377</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>CHEM019874</chemdb-id> <dsstox-id>DTXSID0048636</dsstox-id> <toxcast-id>48636</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022279</susdat-id> <iupac>(2E)-3,7-dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>131.7673</moldb-refractivity> <moldb-polarizability>51.46562729122815</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.046777120623486</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>7.36</moldb-alogps-logp> <moldb-alogps-logs>-5.59</moldb-alogps-logs> <moldb-alogps-solubility>1.02e-03 g/l</moldb-alogps-solubility> </compound>