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

COC1=C(OCCCCCOC2=C(OC)C=C3C(=C2)N([C@@H](O)[C@@H]4CC(C)=CN4C3=O)C(=O)OCC5=CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCNS(=O)(=O)NC(=O)OC[C@H]6[C@H]7CCC8=C(CC[C@@H]67)N(C[C@H]9O[C@@H](O[C@H]%10[C@@H](CO)O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@H]%10O)[C@H](NC(C)=O)[C@@H](O)[C@H]9O)N=N8)C(C)C)C=C5)C=C%11N=C[C@@H]%12CC(C)=CN%12C(=O)C%11=C1

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

Molecular Formula C86H116N16O30S
Molecular Weight 1885.995
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 16:14:10 GMT 2025
Edited
by admin
on Wed Apr 02 16:14:10 GMT 2025
Record UNII
WB9ZA2PX7K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ASPARAGINYL SG-3199 LINKER 1
Preferred Name English
Code System Code Type Description
FDA UNII
WB9ZA2PX7K
Created by admin on Wed Apr 02 16:14:10 GMT 2025 , Edited by admin on Wed Apr 02 16:14:10 GMT 2025
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PUBCHEM
165412136
Created by admin on Wed Apr 02 16:14:10 GMT 2025 , Edited by admin on Wed Apr 02 16:14:10 GMT 2025
PRIMARY