45067 <common-name>Methylprednisolonaceponat</common-name> <description nil="true"/> <cas>86401-95-8</cas> <pubchem-id>63019</pubchem-id> <chemical-formula>C27H36O7</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">2016-06-03T11:29:20Z</created-at> <updated-at type="dateTime">2026-05-14T19:43:46Z</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>DB14643</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@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C</moldb-smiles> <moldb-formula>C27H36O7</moldb-formula> <moldb-inchi>InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1</moldb-inchi> <moldb-inchikey>DALKLAYLIPSCQL-YPYQNWSCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">472.578</moldb-average-mass> <moldb-mono-mass type="decimal">472.246103499</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.14</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>56717</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>CHEM043962</chemdb-id> <dsstox-id>DTXSID2023301</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004448</stoff-ident-id> <susdat-id>NS00005423</susdat-id> <iupac>(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[2-(acetyloxy)acetyl]-10-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate</iupac> <moldb-polar-surface-area>106.97</moldb-polar-surface-area> <moldb-refractivity>125.97179999999993</moldb-refractivity> <moldb-polarizability>51.04774796120487</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>14.804081292352276</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.851374881357338</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.92</moldb-alogps-logp> <moldb-alogps-logs>-4.87</moldb-alogps-logs> <moldb-alogps-solubility>6.37e-03 g/l</moldb-alogps-solubility> </compound>