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Details

Stereochemistry ABSOLUTE
Molecular Formula C88H152N32O20
Molecular Weight 1978.3509
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (113-127)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(O)=O

InChI

InChIKey=BJXJFMDUMJAWAG-TUWOEVDGSA-N
InChI=1S/C88H152N32O20/c1-45(2)38-59(113-72(127)53(23-11-13-31-89)109-79(134)62(41-49-44-106-52-22-10-9-20-50(49)52)115-73(128)56(26-17-35-104-87(98)99)108-71(126)57(27-18-36-105-88(100)101)112-81(136)65-28-19-37-120(65)83(138)51(91)21-15-33-102-85(94)95)77(132)111-58(29-30-66(92)121)75(130)119-69(48(7)8)82(137)117-61(40-47(5)6)78(133)116-63(43-68(123)124)80(135)114-60(39-46(3)4)76(131)110-55(25-16-34-103-86(96)97)70(125)107-54(24-12-14-32-90)74(129)118-64(84(139)140)42-67(93)122/h9-10,20,22,44-48,51,53-65,69,106H,11-19,21,23-43,89-91H2,1-8H3,(H2,92,121)(H2,93,122)(H,107,125)(H,108,126)(H,109,134)(H,110,131)(H,111,132)(H,112,136)(H,113,127)(H,114,135)(H,115,128)(H,116,133)(H,117,137)(H,118,129)(H,119,130)(H,123,124)(H,139,140)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-/m0/s1

HIDE SMILES / InChI

Molecular Formula C88H152N32O20
Molecular Weight 1978.3509
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 13:28:50 GMT 2025
Edited
by admin
on Wed Apr 02 13:28:50 GMT 2025
Record UNII
3D66LQG5PD
Record Status alternative
Record Version
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Primary Definition