<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">348828</id>
  <title nil="true"/>
  <common-name>[(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-17-[(e,2r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate</common-name>
  <description>[(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-17-[(e,2r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is a chemical compound with the formula C28H48O12S3. With an average molecular weight of 672.90 g/mol, [(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-17-[(e,2r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is a heavy molecule.</description>
  <cas nil="true"/>
  <pubchem-id>20056019</pubchem-id>
  <chemical-formula>C28H48O12S3</chemical-formula>
  <weight>672.9</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">2026-08-31T13:01:13Z</created-at>
  <updated-at type="dateTime">2026-08-31T13:01:13Z</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(C)C=CC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C</moldb-smiles>
  <moldb-formula>C28H48O12S3</moldb-formula>
  <moldb-inchi>InChI=1S/C28H48O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h7-8,16-26H,9-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b8-7+/t17?,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1</moldb-inchi>
  <moldb-inchikey>XVGKZICNJDERSU-UBFGMIEWSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">672.2307905</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.4</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>CHEM344721</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>[(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-17-[(e,2r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate</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>Organic compounds</kingdom>
  <superklass>Lipids and lipid-like molecules</superklass>
  <klass>Steroids and steroid derivatives</klass>
  <subklass>Ergostane steroids</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0299156</sync-id>
  <structure-inchikey>XVGKZICNJDERSU-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>408000000000000000000000004000000000001000000000000000000000100000000010000000002000000200000800000000000000000000000200000000000100400000002000200080000002000000200000010303000000000000000000000000020100000000000000000000000000000200000100000020000000001000004040480000008000000000020000002000000000000000000080000000200008000000040800000080000000000000000000000000000c0000000040000000001200000000080000008000000200000000000000000000000000000400000000000000000000000000000000000000000001000000000000000040000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAArAAAALgAAAIABBgBgAAAAAQMGAGAAAAAD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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:47:04Z</structure-indexed-at>
</compound>
