17884 <common-name>Methyldigoxin</common-name> <description>Methyldigoxin belongs to the steroid lactones, a subclass of steroids and steroid derivatives within the organic compounds. It has the formula C42H66O14 and is classified as a lipid and lipid-like molecule. With an average molecular weight of 794.98 g/mol, Methyldigoxin is a heavy molecule.</description> <cas>30685-43-9</cas> <pubchem-id>35418</pubchem-id> <chemical-formula>C42H66O14</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">2016-05-22T03:43:28Z</created-at> <updated-at type="dateTime">2026-05-14T19:33:02Z</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>DB13401</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@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1</moldb-smiles> <moldb-formula>C42H66O14</moldb-formula> <moldb-inchi>InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1</moldb-inchi> <moldb-inchikey>IYJMSDVSVHDVGT-PEQKVOOWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">794.976</moldb-average-mass> <moldb-mono-mass type="decimal">794.445256805</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.01</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>32599</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>CHEM016779</chemdb-id> <dsstox-id>DTXSID0023294</dsstox-id> <toxcast-id>23294</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00003342</susdat-id> <iupac>4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one</iupac> <moldb-polar-surface-area>192.05999999999995</moldb-polar-surface-area> <moldb-refractivity>197.98400000000004</moldb-refractivity> <moldb-polarizability>86.59377087146314</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>7.15111619030842</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.976075008150179</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>1.78</moldb-alogps-logp> <moldb-alogps-logs>-4.12</moldb-alogps-logs> <moldb-alogps-solubility>6.08e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Steroids and steroid derivatives</klass> <subklass>Steroid lactones</subklass> <paper-count type="integer">188</paper-count> <sync-id>CED0016386</sync-id> <structure-inchikey>IYJMSDVSVHDVGT-PEQKVOOWSA-N</structure-inchikey> 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