43768 <common-name>3-[(23S,24R)-14-ethenyl-9-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²⁴]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-5-yl]propanoic acid</common-name> <description nil="true"/> <cas>142878-05-5</cas> <pubchem-id nil="true"/> <chemical-formula>C41H42N4O8</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">2016-06-03T10:04:02Z</created-at> <updated-at type="dateTime">2026-05-14T20:09:23Z</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>DB18758</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(=O)OC)C(=CC=C2\C3=C\C4=C(C)C(C=C)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)[C@]12C)C(C)=C5CCC(O)=O)C(CCC(=O)OC)=C4C)C(=O)OC</moldb-smiles> <moldb-formula>C41H42N4O8</moldb-formula> <moldb-inchi>InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1</moldb-inchi> <moldb-inchikey>CABKTHJNHVBKCC-MXVXOLGGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">718.807</moldb-average-mass> <moldb-mono-mass type="decimal">718.300264328</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.93</logp> <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>CHEM042663</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>chemicalize.org</stoff-ident-origin> <stoff-ident-id>SI00000786</stoff-ident-id> <susdat-id nil="true"/> <iupac>3-[(23S,24R)-14-ethenyl-9-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid</iupac> <moldb-polar-surface-area>173.55999999999997</moldb-polar-surface-area> <moldb-refractivity>199.08480000000006</moldb-refractivity> <moldb-polarizability>81.33242439594858</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>4.026714630552093</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.983618185280334</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>5.05</moldb-alogps-logp> <moldb-alogps-logs>-4.77</moldb-alogps-logs> <moldb-alogps-solubility>1.23e-02 g/l</moldb-alogps-solubility> </compound>