23231 <common-name>Caspofungin</common-name> <description nil="true"/> <cas>179463-17-3</cas> <pubchem-id>468682</pubchem-id> <chemical-formula>C52H88N10O15</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">2016-05-25T18:20:59Z</created-at> <updated-at type="dateTime">2026-05-14T16:41:03Z</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>DB00520</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(C)(CC)CC([H])(C)CCCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(NCCN)N=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@]([H])(O)CCN</moldb-smiles> <moldb-formula>C52H88N10O15</moldb-formula> <moldb-inchi>InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1</moldb-inchi> <moldb-inchikey>JYIKNQVWKBUSNH-OGZDCFRISA-N</moldb-inchikey> <moldb-average-mass type="decimal">1093.331</moldb-average-mass> <moldb-mono-mass type="decimal">1092.643062174</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2104821</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>CHEM022126</chemdb-id> <dsstox-id>DTXSID30873204</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001374</susdat-id> <iupac>(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide</iupac> <moldb-polar-surface-area>429.48</moldb-polar-surface-area> <moldb-refractivity>281.3881999999999</moldb-refractivity> <moldb-polarizability>116.45859270140858</moldb-polarizability> <moldb-rotatable-bond-count>23</moldb-rotatable-bond-count> <moldb-acceptor-count>23</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>2.8865107475496443</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.94017169719943</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.67</moldb-alogps-logp> <moldb-alogps-logs>-4.09</moldb-alogps-logs> <moldb-alogps-solubility>8.84e-02 g/l</moldb-alogps-solubility> </compound>