17656 <common-name>Alfacalcidol</common-name> <description nil="true"/> <cas>41294-56-8</cas> <pubchem-id>5282181</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">2016-05-22T03:36:49Z</created-at> <updated-at type="dateTime">2026-05-14T17:00:42Z</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>DB01436</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(\C(\[H])=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C</moldb-smiles> <moldb-formula>C27H44O2</moldb-formula> <moldb-inchi>InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1</moldb-inchi> <moldb-inchikey>OFHCOWSQAMBJIW-GITLSTMWSA-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>5.82</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4445376</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>CHEM016551</chemdb-id> <dsstox-id>DTXSID0022569</dsstox-id> <toxcast-id>22569</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00008186</susdat-id> <iupac>(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol</iupac> <moldb-polar-surface-area>40.46</moldb-polar-surface-area> <moldb-refractivity>124.69639999999995</moldb-refractivity> <moldb-polarizability>50.73660324283661</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.392873609845417</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.7596614720148134</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>6.68</moldb-alogps-logp> <moldb-alogps-logs>-5.39</moldb-alogps-logs> <moldb-alogps-solubility>1.63e-03 g/l</moldb-alogps-solubility> </compound>