18030 <common-name>Troleandomycin</common-name> <description nil="true"/> <cas>2751-09-9</cas> <pubchem-id>202225</pubchem-id> <chemical-formula>C41H67NO15</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">2016-05-22T03:47:47Z</created-at> <updated-at type="dateTime">2026-05-14T19:30:51Z</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>DB13179</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(C)C[C@]([H])(N(C)C)[C@@]([H])(OC(C)=O)[C@]([H])(O[C@@]2([H])[C@@]([H])(C)C[C@]3(CO3)C(=O)[C@]([H])(C)[C@@]([H])(OC(C)=O)[C@@]([H])(C)[C@@]([H])(C)OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(OC(C)=O)[C@]([H])(C)O3)[C@]2([H])C)O1</moldb-smiles> <moldb-formula>C41H67NO15</moldb-formula> <moldb-inchi>InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41-/m0/s1</moldb-inchi> <moldb-inchikey>LQCLVBQBTUVCEQ-MCQAQMIOSA-N</moldb-inchikey> <moldb-average-mass type="decimal">813.979</moldb-average-mass> <moldb-mono-mass type="decimal">813.451070461</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>16707</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>CHEM016925</chemdb-id> <dsstox-id>DTXSID2023721</dsstox-id> <toxcast-id>23721</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001230</susdat-id> <iupac>(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate</iupac> <moldb-polar-surface-area>184.18999999999994</moldb-polar-surface-area> <moldb-refractivity>201.14700000000005</moldb-refractivity> <moldb-polarizability>86.04642176057118</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.753065354218315</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.867024279540295</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.76</moldb-alogps-logp> <moldb-alogps-logs>-4.63</moldb-alogps-logs> <moldb-alogps-solubility>1.92e-02 g/l</moldb-alogps-solubility> </compound>