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Substance Name: Degarelix acetate
RN: 934016-19-0
UNII: EXT215F4ZU
InChIKey: AUTFSFUMNFDPLH-KYMMNHPFSA-N

Molecular Formula

  • C82-H103-Cl-N18-O16.C2-H4-O2

Molecular Weight

  • 1692.3303
 
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Names and Synonyms

Results Name

  • Degarelix acetate

Name of Substance

  • Degarelix monoacetate

Synonyms

  • ASP3550
  • Degarelix acetate
  • FE 200486
  • Firmagon
  • Gonax
  • UNII-EXT215F4ZU

Systematic Name

  • D-Alaninamide, N-acetyl-3-(naphtalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-, acetate (1:1)

Registry Numbers

CAS Registry Number

  • 934016-19-0

FDA UNII

  • EXT215F4ZU

System Generated Number

  • 0934016190

Molecular Formulas

Molecular Formula

  • C82-H103-Cl-N18-O16.C2-H4-O2

Molecular Formula Fragments

  • C2-H4-O2
  • C82-H103-Cl-N18-O16
  • COMPONENT

Structure Descriptors

InChI

1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1

InChIKey

AUTFSFUMNFDPLH-KYMMNHPFSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)N)cc1)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc4cccnc4)NC(=O)[C@@H](Cc5ccc(Cl)cc5)NC(=O)[C@@H](Cc6ccc7ccccc7c6)NC(=O)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N8CCC[C@H]8C(=O)N[C@H](C)C(=O)N.CC(=O)O