19701 <common-name>Oftasceine</common-name> <description>Oftasceine belongs to the pentacarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C30H26N2O13. With an average molecular weight of 622.54 g/mol, Oftasceine is a heavy molecule.</description> <cas>1461-15-0</cas> <pubchem-id nil="true"/> <chemical-formula>C30H26N2O13</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">2016-05-22T05:22:15Z</created-at> <updated-at type="dateTime">2026-05-14T19:07:40Z</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>DB11184</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>OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(=O)C(CN(CC(O)=O)CC(O)=O)=CC3C22OC(=O)C3=CC=CC=C23)C=C1O</moldb-smiles> <moldb-formula>C30H26N2O13</moldb-formula> <moldb-inchi>InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,19,34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)</moldb-inchi> <moldb-inchikey>VTCREYDLZYKOEO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">622.539</moldb-average-mass> <moldb-mono-mass type="decimal">622.143488905</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>58589</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>CHEM018596</chemdb-id> <dsstox-id>DTXSID8045856</dsstox-id> <toxcast-id>45856</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00024772</susdat-id> <iupac>2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid</iupac> <moldb-polar-surface-area>228.50999999999996</moldb-polar-surface-area> <moldb-refractivity>152.45430000000007</moldb-refractivity> <moldb-polarizability>58.297743119378254</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>1.748953934673164</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.724147881792038</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>1.43</moldb-alogps-logp> <moldb-alogps-logs>-4.31</moldb-alogps-logs> <moldb-alogps-solubility>3.08e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Pentacarboxylic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0056241</sync-id> <structure-inchikey>VTCREYDLZYKOEO-UHFFFAOYSA-N</structure-inchikey> 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