46097 <common-name>CEDREN-AC</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C33H54N12O16S2</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">2016-06-03T12:44:37Z</created-at> <updated-at type="dateTime">2026-03-26T21:58:44Z</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>[H][C@](N)(CS)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CS)C(O)=O</moldb-smiles> <moldb-formula>C33H54N12O16S2</moldb-formula> <moldb-inchi>InChI=1S/C33H54N12O16S2/c1-13(25(53)45-20(12-63)32(60)61)39-30(58)18(9-21(35)46)43-29(57)17(5-7-23(49)50)42-27(55)15(3-2-8-38-33(36)37)41-31(59)19(10-24(51)52)44-28(56)16(4-6-22(47)48)40-26(54)14(34)11-62/h13-20,62-63H,2-12,34H2,1H3,(H2,35,46)(H,39,58)(H,40,54)(H,41,59)(H,42,55)(H,43,57)(H,44,56)(H,45,53)(H,47,48)(H,49,50)(H,51,52)(H,60,61)(H4,36,37,38)/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1</moldb-inchi> <moldb-inchikey>VADZGSYPUYEZFI-QFHQRVFTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">938.98</moldb-average-mass> <moldb-mono-mass type="decimal">938.322216055</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>CHEM044992</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007061</stoff-ident-id> <susdat-id>NS00004194</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>509.3300000000002</moldb-polar-surface-area> <moldb-refractivity>240.51980000000006</moldb-refractivity> <moldb-polarizability>91.56310104609494</moldb-polarizability> <moldb-rotatable-bond-count>31</moldb-rotatable-bond-count> <moldb-acceptor-count>28</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>2.652646442611032</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.923577592393585</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-1.16</moldb-alogps-logp> <moldb-alogps-logs>-3.71</moldb-alogps-logs> <moldb-alogps-solubility>1.84e-01 g/l</moldb-alogps-solubility> </compound>