21005 <common-name>Aclatonium napadisilate</common-name> <description nil="true"/> <cas>55077-30-0</cas> <pubchem-id nil="true"/> <chemical-formula>C30H46N2O14S2</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">2016-05-22T06:36:47Z</created-at> <updated-at type="dateTime">2016-11-09T01:16:05Z</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>CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC2=C1C=CC=C2S([O-])(=O)=O</moldb-smiles> <moldb-formula>C30H46N2O14S2</moldb-formula> <moldb-inchi>InChI=1S/2C10H20NO4.C10H8O6S2/c2*1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2</moldb-inchi> <moldb-inchikey>HELVYVGHOJPCEV-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">722.82</moldb-average-mass> <moldb-mono-mass type="decimal">722.239046517</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>CHEM019900</chemdb-id> <dsstox-id>DTXSID7048665</dsstox-id> <toxcast-id>48665</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>114.39999999999998</moldb-polar-surface-area> <moldb-refractivity>61.50980000000002</moldb-refractivity> <moldb-polarizability>24.66073132665106</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>-2.716889779232168</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.33</moldb-alogps-logp> <moldb-alogps-logs>-5.83</moldb-alogps-logs> <moldb-alogps-solubility>1.06e-03 g/l</moldb-alogps-solubility> </compound>