17275 <common-name>Prednimustine</common-name> <description nil="true"/> <cas>29069-24-7</cas> <pubchem-id>34457</pubchem-id> <chemical-formula>C35H45Cl2NO6</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">2016-05-20T16:17:41Z</created-at> <updated-at type="dateTime">2026-05-14T19:26:20Z</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>DB12832</drugbank-id> <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@@]12CC[C@](O)(C(=O)COC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</moldb-smiles> <moldb-formula>C35H45Cl2NO6</moldb-formula> <moldb-inchi>InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1</moldb-inchi> <moldb-inchikey>HFVNWDWLWUCIHC-GUPDPFMOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">646.65</moldb-average-mass> <moldb-mono-mass type="decimal">645.2623936</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.87</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>31708</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>CHEM016170</chemdb-id> <dsstox-id>DTXSID4021183</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00028621</susdat-id> <iupac>2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate</iupac> <moldb-polar-surface-area>104.14000000000001</moldb-polar-surface-area> <moldb-refractivity>174.6839</moldb-refractivity> <moldb-polarizability>69.68301825722918</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>12.610182954084017</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.7225653744169085</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>5.29</moldb-alogps-logp> <moldb-alogps-logs>-6.00</moldb-alogps-logs> <moldb-alogps-solubility>6.42e-04 g/l</moldb-alogps-solubility> </compound>