20925 <common-name>Amogastrin</common-name> <description nil="true"/> <cas>16870-37-4</cas> <pubchem-id nil="true"/> <chemical-formula>C35H46N6O8S</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">2016-05-22T06:32:42Z</created-at> <updated-at type="dateTime">2026-04-06T10:43:54Z</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@@](CCSC)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)OC(C)(C)CC)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N</moldb-smiles> <moldb-formula>C35H46N6O8S</moldb-formula> <moldb-inchi>InChI=1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1</moldb-inchi> <moldb-inchikey>CAVZBWFUMSXZFB-LJWNLINESA-N</moldb-inchikey> <moldb-average-mass type="decimal">710.85</moldb-average-mass> <moldb-mono-mass type="decimal">710.309783639</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>CHEM019820</chemdb-id> <dsstox-id>DTXSID8048577</dsstox-id> <toxcast-id>48577</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00120611</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>236.75999999999996</moldb-polar-surface-area> <moldb-refractivity>200.34960000000004</moldb-refractivity> <moldb-polarizability>74.46562775391777</moldb-polarizability> <moldb-rotatable-bond-count>20</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>-2.8033997464973384</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>12.643948987049724</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>2.76</moldb-alogps-logp> <moldb-alogps-logs>-5.00</moldb-alogps-logs> <moldb-alogps-solubility>7.12e-03 g/l</moldb-alogps-solubility> </compound>