U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C70H92ClN17O14.C23H16O6
Molecular Weight 1819.408
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MONOCETRORELIX PAMOATE

SMILES

OC(=O)C1=CC2=CC=CC=C2C(CC3=C(O)C(=CC4=CC=CC=C34)C(O)=O)=C1O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CO)NC(=O)[C@@H](CC6=CN=CC=C6)NC(=O)[C@@H](CC7=CC=C(Cl)C=C7)NC(=O)[C@@H](CC8=CC9=CC=CC=C9C=C8)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N%10CCC[C@H]%10C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=RJXJRVPFMNFHLV-ANRVCLKPSA-N
InChI=1S/C70H92ClN17O14.C23H16O6/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;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/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);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
MONOCETRORELIX PAMOATE
Common Name English
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-, 4,4'-METHYLENEBIS(3-HYDROXY-2-NAPHTHALENECARBOXYLATE) (1:1)
Systematic Name English
MONOCETRORELIX EMBONATE
Common Name English
Code System Code Type Description
PUBCHEM
42611147
Created by admin on Sat Dec 16 10:40:56 GMT 2023 , Edited by admin on Sat Dec 16 10:40:56 GMT 2023
PRIMARY
CAS
132741-85-6
Created by admin on Sat Dec 16 10:40:56 GMT 2023 , Edited by admin on Sat Dec 16 10:40:56 GMT 2023
PRIMARY
CAS
145672-82-8
Created by admin on Sat Dec 16 10:40:56 GMT 2023 , Edited by admin on Sat Dec 16 10:40:56 GMT 2023
NON-SPECIFIC STOICHIOMETRY
FDA UNII
2BT5NKS83L
Created by admin on Sat Dec 16 10:40:56 GMT 2023 , Edited by admin on Sat Dec 16 10:40:56 GMT 2023
PRIMARY