8692 <common-name>SUCROSE ACETATE ISOBUTYRATE</common-name> <description nil="true"/> <cas>126-13-6</cas> <pubchem-id>2735139</pubchem-id> <chemical-formula>C40H62O19</chemical-formula> <weight>846.9</weight> <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">2016-05-19T02:27:47Z</created-at> <updated-at type="dateTime">2026-04-17T19:54:02Z</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(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C</moldb-smiles> <moldb-formula>C40H62O19</moldb-formula> <moldb-inchi>InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1</moldb-inchi> <moldb-inchikey>UVGUPMLLGBCFEJ-SWTLDUCYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">846.9089</moldb-average-mass> <moldb-mono-mass type="decimal">846.388529802</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>29072</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>CHEM007587</chemdb-id> <dsstox-id>DTXSID3027035</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00020780</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>238.08999999999986</moldb-polar-surface-area> <moldb-refractivity>197.19450000000012</moldb-refractivity> <moldb-polarizability>87.07024888860225</moldb-polarizability> <moldb-rotatable-bond-count>27</moldb-rotatable-bond-count> <moldb-acceptor-count>11</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-3.9810361260483824</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.20</moldb-alogps-logp> <moldb-alogps-logs>-4.28</moldb-alogps-logs> <moldb-alogps-solubility>4.45e-02 g/l</moldb-alogps-solubility> </compound>