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Details

Stereochemistry ABSOLUTE
Molecular Formula C82H103ClN18O16
Molecular Weight 1632.259
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DEGARELIX

SMILES

[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=MEUCPCLKGZSHTA-XYAYPHGZSA-N
InChI=1S/C82H103ClN18O16/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/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)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1

HIDE SMILES / InChI

Molecular Formula C82H103ClN18O16
Molecular Weight 1632.259
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 6
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
SX0XJI3A11
Record Status Validated (UNII)
Record Version