<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">21828</id>
  <title nil="true"/>
  <common-name>Fertirelin</common-name>
  <description nil="true"/>
  <cas>38234-21-8</cas>
  <pubchem-id>188304</pubchem-id>
  <chemical-formula>C55H76N16O12</chemical-formula>
  <weight>1153.3</weight>
  <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">2016-05-22T07:21:37Z</created-at>
  <updated-at type="dateTime">2026-09-01T07:19:45Z</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][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC</moldb-smiles>
  <moldb-formula>C55H76N16O12</moldb-formula>
  <moldb-inchi>InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1</moldb-inchi>
  <moldb-inchikey>DGCPIBPDYFLAAX-YTAGXALCSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">1153.313</moldb-average-mass>
  <moldb-mono-mass type="decimal">1152.582861951</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>-1</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>CHEM020723</chemdb-id>
  <dsstox-id>DTXSID8057728</dsstox-id>
  <toxcast-id>57728</toxcast-id>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00120978</susdat-id>
  <iupac>(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide</iupac>
  <moldb-polar-surface-area>460.4500000000002</moldb-polar-surface-area>
  <moldb-refractivity>314.3351999999999</moldb-refractivity>
  <moldb-polarizability>122.40268408236984</moldb-polarizability>
  <moldb-rotatable-bond-count>30</moldb-rotatable-bond-count>
  <moldb-acceptor-count>25</moldb-acceptor-count>
  <moldb-donor-count>16</moldb-donor-count>
  <moldb-pka-strongest-acidic>2.7815748793272577</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>11.895239506053587</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>6</moldb-number-of-rings>
  <moldb-alogps-logp>1.40</moldb-alogps-logp>
  <moldb-alogps-logs>-4.47</moldb-alogps-logs>
  <moldb-alogps-solubility>3.89e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer">70</paper-count>
  <sync-id>CED0021280</sync-id>
  <structure-inchikey>DGCPIBPDYFLAAX-YTAGXALCSA-N</structure-inchikey>
  <structure-fingerprint>4000000000020000000180020028010000080000000040004400000200002000000000100300020000800040200800200400000000000002000008002080001000001000000000000000000000010000002000100080000008400400104001000000000003200000000080400000000a020000020100000010040100080000108800000044000000800080200000000080001008000104800000000000000000000100004004002004040800082800000001080000100000008000000200000180000000040000003100000000008000000000010000000000208260100031000020000000400100008049101000410480004200000021000000020000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������S���X���€�� 4��������`�������`�������(�������(�������h������� 4��������`������@(������@h�������@8�������@(������@h�������@h�������@h�������@h�������@(�������(�������(�������h������� 4��������`������@(������@h�������@(������@h�������@8��������(�������(�������h������� 4��������`�������`�������(�������h��������(�������(�������h��������(������ 4��������`������@(������@h�������@h�������@(�������h�������@h�������@h��������(�������h��������(�������`�������(�������h��������(������ 4��������`�������`�������`�������`�������(�������h��������(������ 4��������`�������`�������`�������h��������(�������h��������h��������(�������(�������(�������`�������`�������`������ 4��������(�������h��������(�������`�������`�����������������(��� ����������	h�	
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�h���h��h��h���h���h������(��� �����������h���h���h���h������(��� ������� � !�!" !#(��$�$% $&amp;(�&amp;'�'(�()�)*h�*+h�+,h�,- ,.h�./h�'0�01 02(�23�34�45 46(�67�78�89�9:�9;�7&lt;�&lt;= &lt;&gt;(�&gt;?�?@�@A�AB�BC�CD DE DF(�?G�GH(�GI IJ�JK�KL�LM�MN�NO NP(�PQ�QR���h���h�#��/)h�MI���h�B�����	���
���������������#! �*+,./)�JIMLK����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:08:40Z</structure-indexed-at>
</compound>
