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Substance Name: Cetrorelix acetate
RN: 145672-81-7
InChIKey: KFEFLCOCAHJBEA-LBGDFTAXSA-N

Classification Codes

  • Antineoplastic (LHRH Antagonist)
  • Prevention of Premature LH Surges in Patients Undergoing Controlled Ovarian Stimulation

Molecular Formula

  • C70-H92-Cl-N17-O14.x-C2-H4-O2

Molecular Weight

  • 1491.1064
 
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Names and Synonyms

Results Name

  • Cetrorelix acetate

Name of Substance

  • Cetrorelix
  • Cetrorelix acetate
  • Cetrorelix acetate [USAN]

Synonyms

  • Cetrorelix acetate
  • Cetrotide
  • D 20761
  • D-20761
  • D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-(aminocarbonyl)-D-ornithyl-L-leucyl-L-argyinyl-L-prolyl-, acetate (salt)
  • N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate (salt)
  • NS 75a
  • NS-75A
  • SB 075 acetate
  • SB-075 acetate

Systematic Name

  • D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-, acetate (salt)

Registry Numbers

CAS Registry Number

  • 145672-81-7

System Generated Number

  • 0145672817

Structure Descriptors

InChI

1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54-,55+,56-,57-,58+;/m1./s1

InChIKey

KFEFLCOCAHJBEA-LBGDFTAXSA-N

Smiles

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C.CC(=O)O