<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">45074</id>
  <title nil="true"/>
  <common-name>Desoxycortone 21-(3-phenylpropionate)</common-name>
  <description nil="true"/>
  <cas>14007-50-2</cas>
  <pubchem-id>11869565</pubchem-id>
  <chemical-formula>C30H38O4</chemical-formula>
  <weight>462.6</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">2016-06-03T11:29:54Z</created-at>
  <updated-at type="dateTime">2026-08-22T10:18:32Z</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>CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C30H38O4</moldb-formula>
  <moldb-inchi>InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3</moldb-inchi>
  <moldb-inchikey>WPQKMAWYKDSBAX-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">462.63</moldb-average-mass>
  <moldb-mono-mass type="decimal">462.277009704</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>10043896</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>CHEM043969</chemdb-id>
  <dsstox-id>DTXSID80930699</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin>
  <stoff-ident-id>SI00004508</stoff-ident-id>
  <susdat-id>NS00010351</susdat-id>
  <iupac>[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate</iupac>
  <moldb-polar-surface-area>60.44</moldb-polar-surface-area>
  <moldb-refractivity>132.88189999999997</moldb-refractivity>
  <moldb-polarizability>52.47373419192261</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>17.18447280159195</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-4.814630237172056</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>5</moldb-number-of-rings>
  <moldb-alogps-logp>4.36</moldb-alogps-logp>
  <moldb-alogps-logs>-6.01</moldb-alogps-logs>
  <moldb-alogps-solubility>4.47e-04 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Lipids and lipid-like molecules</superklass>
  <klass>Steroids and steroid derivatives</klass>
  <subklass>Pregnane steroids</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0080065</sync-id>
  <structure-inchikey>WPQKMAWYKDSBAX-UHFFFAOYSA-N</structure-inchikey>
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  <structure-pickle>ï¾­Þ����������������"���&amp;���€���`������� ������`�������`�������`�������`�������`�������`�������(�������h��������(�������(�������`�������`������� ������`�������`�������`�������`�������`�������(�������(�������`�������(�������(�������(�������`�������`������@(������@h�������@h�������@h�������@h�������@h��������������������������������	(�	
 
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  <structure-indexed-at type="dateTime">2026-09-19T04:12:30Z</structure-indexed-at>
</compound>
