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

Details

Stereochemistry ABSOLUTE
Molecular Formula C82H103ClN18O16.C2H4O2
Molecular Weight 1692.311
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DEGARELIX ACETATE ANHYDROUS

SMILES

CC(O)=O.[H][C@]1(CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(NC(N)=O)C=C2)NC(=O)[C@H](CC3=CC=C(NC(=O)[C@@H]4CC(=O)NC(=O)N4)C=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(Cl)C=C6)NC(=O)[C@@H](CC7=CC=C8C=CC=CC8=C7)NC(C)=O)C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=AUTFSFUMNFDPLH-KYMMNHPFSA-N
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

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C82H103ClN18O16
Molecular Weight 1632.259
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 21:00:01 UTC 2023
Edited
by admin
on Fri Dec 15 21:00:01 UTC 2023
Record UNII
EXT215F4ZU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DEGARELIX ACETATE ANHYDROUS
Common Name English
DEGARELIX MONOACETATE ANHYDROUS
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID201027699
Created by admin on Fri Dec 15 21:00:01 UTC 2023 , Edited by admin on Fri Dec 15 21:00:01 UTC 2023
PRIMARY
CAS
934016-19-0
Created by admin on Fri Dec 15 21:00:01 UTC 2023 , Edited by admin on Fri Dec 15 21:00:01 UTC 2023
PRIMARY
PUBCHEM
16144848
Created by admin on Fri Dec 15 21:00:01 UTC 2023 , Edited by admin on Fri Dec 15 21:00:01 UTC 2023
PRIMARY
FDA UNII
EXT215F4ZU
Created by admin on Fri Dec 15 21:00:01 UTC 2023 , Edited by admin on Fri Dec 15 21:00:01 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
SOLVATE->ANHYDROUS
Related Record Type Details
ACTIVE MOIETY