218808 <common-name>3-[(3r,4s,5r,6r)-5-[(e)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2r,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid</common-name> <description>3-[(3r,4s,5r,6r)-5-[(e)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2r,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid is a compound with the formula C38H53N3O20S2. With an average molecular weight of 936.00 g/mol, 3-[(3r,4s,5r,6r)-5-[(e)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2r,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid is a heavy molecule.</description> <cas>102301-13-3</cas> <pubchem-id>135612722</pubchem-id> <chemical-formula>C38H53N3O20S2</chemical-formula> <weight>936</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">2026-08-22T12:10:06Z</created-at> <updated-at type="dateTime">2026-08-22T12:10:06Z</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 nil="true"/> <moldb-formula>C38H53N3O20S2</moldb-formula> <moldb-inchi>InChI=1S/C38H53N3O20S2/c1-9-19(41-36(62)63-13-20(32(47)48)40-17(6)42)35(52)61-28-22(12-56-18(7)43)59-31(37(53)11-21(44)26(39)25(30(37)46)33(49)50)27(45)29(28)60-24-10-23(55-8)38(54,15(4)57-24)16(5)58-34(51)14(2)3/h9,14-16,20,22-24,27-29,31,39,45-46,53-54H,10-13H2,1-8H3,(H,40,42)(H,41,62)(H,47,48)(H,49,50)/b19-9+,39-26?/t15-,16?,20?,22+,23-,24-,27+,28+,29-,31?,37?,38-/m0/s1</moldb-inchi> <moldb-inchikey>UEKVCJHVEJEQRK-XDXPUMBGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">936.0</moldb-average-mass> <moldb-mono-mass type="decimal">935.2663834</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.8</logp> <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>CHEM214701</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>3-[(3R,4S,5R,6R)-5-[(E)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0158607</sync-id> <structure-inchikey nil="true"/> <structure-fingerprint nil="true"/> <structure-pattern-fingerprint nil="true"/> <structure-pickle type="binary" nil="true" encoding="base64"/> <structure-indexed-at type="dateTime" nil="true"/> </compound>