28857 <common-name>QS 21</common-name> <description nil="true"/> <cas>141256-04-4</cas> <pubchem-id nil="true"/> <chemical-formula>C92H148O46</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">2016-05-25T23:57:23Z</created-at> <updated-at type="dateTime">2026-04-06T13:54:29Z</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>CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O</moldb-smiles> <moldb-formula>C92H148O46</moldb-formula> <moldb-inchi>InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)</moldb-inchi> <moldb-inchikey>DRHZYJAUECRAJM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1990.1319</moldb-average-mass> <moldb-mono-mass type="decimal">1988.924177348</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>CHEM027752</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00126798</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>716.7800000000005</moldb-polar-surface-area> <moldb-refractivity>457.1982999999995</moldb-refractivity> <moldb-polarizability>204.26148069194983</moldb-polarizability> <moldb-rotatable-bond-count>38</moldb-rotatable-bond-count> <moldb-acceptor-count>43</moldb-acceptor-count> <moldb-donor-count>23</moldb-donor-count> <moldb-pka-strongest-acidic>3.281826180934589</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.947526494432993</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>13</moldb-number-of-rings> <moldb-alogps-logp>0.72</moldb-alogps-logp> <moldb-alogps-logs>-3.05</moldb-alogps-logs> <moldb-alogps-solubility>1.78e+00 g/l</moldb-alogps-solubility> </compound>