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

Details

Stereochemistry ABSOLUTE
Molecular Formula C86H116N16O30S
Molecular Weight 1885.995
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ASPARAGINYL SG-3199 LINKER 1

SMILES

[H][C@]12CCC3=C(CC[C@@]1([H])[C@H]2COC(=O)NS(=O)(=O)NCCOCCOCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC4=CC=C(COC(=O)N5[C@@H](O)[C@]6([H])CC(C)=CN6C(=O)C7=C5C=C(OCCCCCOC8=CC9=C(C=C8OC)C(=O)N%10C=C(C)C[C@@]%10([H])C=N9)C(OC)=C7)C=C4)N(C[C@H]%11O[C@@H](O[C@H]%12[C@@H](CO)O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@H]%12O)[C@H](NC(C)=O)[C@@H](O)[C@H]%11O)N=N3

InChI

InChIKey=XBVFIAWFPDTWRV-VGOMNILXSA-N
InChI=1S/C86H116N16O30S/c1-42(2)70(78(112)90-45(5)77(111)93-49-15-13-48(14-16-49)39-129-86(119)102-60-33-65(63(123-9)30-54(60)81(114)100-36-44(4)28-61(100)82(102)115)127-23-12-10-11-22-126-64-32-58-53(29-62(64)122-8)80(113)99-35-43(3)27-50(99)34-88-58)94-69(107)41-125-26-25-124-24-21-89-133(120,121)97-85(118)128-40-55-51-17-19-57-59(20-18-52(51)55)101(98-96-57)37-66-73(108)74(109)72(92-47(7)105)84(131-66)132-76-67(38-103)130-79(71(75(76)110)91-46(6)104)95-68(106)31-56(87)83(116)117/h13-16,29-30,32-36,42,45,50-52,55-56,61,66-67,70-76,79,82,84,89,103,108-110,115H,10-12,17-28,31,37-41,87H2,1-9H3,(H,90,112)(H,91,104)(H,92,105)(H,93,111)(H,94,107)(H,95,106)(H,97,118)(H,116,117)/t45-,50-,51-,52+,55-,56-,61-,66+,67+,70-,71+,72+,73-,74+,75+,76-,79+,82-,84-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ASPARAGINYL SG-3199 LINKER 1
Common Name English
Code System Code Type Description
FDA UNII
WB9ZA2PX7K
Created by admin on Sat Dec 16 19:30:19 GMT 2023 , Edited by admin on Sat Dec 16 19:30:19 GMT 2023
PRIMARY
PUBCHEM
165412136
Created by admin on Sat Dec 16 19:30:19 GMT 2023 , Edited by admin on Sat Dec 16 19:30:19 GMT 2023
PRIMARY