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Substance Name: Cetrorelix [INN:BAN]
RN: 120287-85-6
UNII: OON1HFZ4BA
InChIKey: SBNPWPIBESPSIF-MHWMIDJBSA-N

Note

  • LHRH antagonist.

Molecular Formula

  • C70-H92-Cl-N17-O14

Molecular Weight

  • 1431.0548
 

Classification Codes

  • Fertility Agents
  • Fertility Agents, Female
  • Hormone Antagonists
  • Hormones, Hormone Substitutes, and Hormone Antagonists
  • Reproductive Control Agents

Names and Synonyms

Name of Substance

  • Cetrorelix
  • Cetrorelix [INN:BAN]

Synonyms

  • Cetrorelix
  • Cetrorelixum
  • Cetrorelixum [INN-Latin]
  • Cetrotide
  • HSDB 7696
  • SB 75
  • SB-75
  • UNII-OON1HFZ4BA

Systematic Name

  • 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

Registry Numbers

CAS Registry Number

  • 120287-85-6

FDA UNII

  • OON1HFZ4BA

System Generated Number

  • 0120287856

Structure Descriptors

InChI

1S/C70H92ClN17O14/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/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)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

InChIKey

SBNPWPIBESPSIF-MHWMIDJBSA-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