20923 <common-name>Lypressin</common-name> <description nil="true"/> <cas>50-57-7</cas> <pubchem-id>644076</pubchem-id> <chemical-formula>C46H65N13O12S2</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">2016-05-22T06:32:23Z</created-at> <updated-at type="dateTime">2026-05-14T19:43:46Z</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>DB14642</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@@](CCCCN)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]1([H])CSSC[C@]([H])(N)C(O)=N[C@@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@@]([H])(CC2=CC=CC=C2)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N1)C(O)=NCC(O)=N</moldb-smiles> <moldb-formula>C46H65N13O12S2</moldb-formula> <moldb-inchi>InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1</moldb-inchi> <moldb-inchikey>BJFIDCADFRDPIO-DZCXQCEKSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1056.23</moldb-average-mass> <moldb-mono-mass type="decimal">1055.431706933</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.28</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>559125</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>CHEM019818</chemdb-id> <dsstox-id>DTXSID8048575</dsstox-id> <toxcast-id>48575</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00032082</susdat-id> <iupac>(2S)-6-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]hexanimidic acid</iupac> <moldb-polar-surface-area>452.9500000000002</moldb-polar-surface-area> <moldb-refractivity>303.23409999999984</moldb-refractivity> <moldb-polarizability>105.26677110639969</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>24</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>2.8638192994836857</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.89</moldb-alogps-logp> <moldb-alogps-logs>-4.15</moldb-alogps-logs> <moldb-alogps-solubility>7.56e-02 g/l</moldb-alogps-solubility> </compound>