32794 <common-name>13-Demethylspirolide C</common-name> <description nil="true"/> <cas>334974-07-1</cas> <pubchem-id nil="true"/> <chemical-formula>C42H61NO7</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">2016-05-26T02:50:41Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:18Z</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>[H]\C1=C(C)\[C@@]([H])(O)C[C@]2([H])CC[C@@]3(CC[C@]4(O3)O[C@@]([H])(CC[C@@]4(C)O)CC(=C)CCCC3=NC[C@]([H])(C)[C@@]([H])(C)C[C@@]33CCC(=C(C)[C@]13[H])C1([H])OC(=O)C(C)=C1)O2</moldb-smiles> <moldb-formula>C42H61NO7</moldb-formula> <moldb-inchi>InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31-,32-,34-,35-,36?,39+,40+,41+,42+/m0/s1</moldb-inchi> <moldb-inchikey>TWYUDVVIPSUDIG-OOGOAUALSA-N</moldb-inchikey> <moldb-average-mass type="decimal">691.95</moldb-average-mass> <moldb-mono-mass type="decimal">691.444803308</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM031689</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>106.81000000000002</moldb-polar-surface-area> <moldb-refractivity>196.0112</moldb-refractivity> <moldb-polarizability>79.00764860904145</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>13.020602478211256</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>8.382716369895117</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>4.65</moldb-alogps-logp> <moldb-alogps-logs>-6.12</moldb-alogps-logs> <moldb-alogps-solubility>5.25e-04 g/l</moldb-alogps-solubility> </compound>