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

Details

Stereochemistry ABSOLUTE
Molecular Formula C92H126N16O34S
Molecular Weight 2032.137
Optical Activity UNSPECIFIED
Defined Stereocenters 24 / 24
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ASPARAGINYL SG-3199 LINKER 2

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[C@@H]%13O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%13O)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=ATWIPZWPFHCUHD-YFMMAQHESA-N
InChI=1S/C92H126N16O34S/c1-43(2)72(83(120)96-46(5)82(119)99-51-16-14-50(15-17-51)39-138-92(127)108-62-34-67(65(131-10)31-56(62)86(122)106-37-45(4)29-63(106)87(108)123)135-24-13-11-12-23-134-66-33-60-55(30-64(66)130-9)85(121)105-36-44(3)28-52(105)35-94-60)100-71(112)42-133-27-26-132-25-22-95-143(128,129)103-91(126)137-40-57-53-18-20-59-61(21-19-54(53)57)107(104-102-59)38-68-76(114)77(115)74(98-49(8)110)89(141-68)142-81-69(41-136-90-80(118)79(117)75(113)47(6)139-90)140-84(73(78(81)116)97-48(7)109)101-70(111)32-58(93)88(124)125/h14-17,30-31,33-37,43,46-47,52-54,57-58,63,68-69,72-81,84,87,89-90,95,113-118,123H,11-13,18-29,32,38-42,93H2,1-10H3,(H,96,120)(H,97,109)(H,98,110)(H,99,119)(H,100,112)(H,101,111)(H,103,126)(H,124,125)/t46-,47-,52-,53-,54+,57-,58-,63-,68+,69+,72-,73+,74+,75+,76-,77+,78+,79+,80-,81-,84+,87-,89-,90+/m0/s1

HIDE SMILES / InChI

Molecular Formula C92H126N16O34S
Molecular Weight 2032.137
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 24 / 24
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:32:15 GMT 2023
Edited
by admin
on Sat Dec 16 19:32:15 GMT 2023
Record UNII
5F5WC262W3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ASPARAGINYL SG-3199 LINKER 2
Common Name English
Code System Code Type Description
FDA UNII
5F5WC262W3
Created by admin on Sat Dec 16 19:32:15 GMT 2023 , Edited by admin on Sat Dec 16 19:32:15 GMT 2023
PRIMARY
PUBCHEM
165412137
Created by admin on Sat Dec 16 19:32:15 GMT 2023 , Edited by admin on Sat Dec 16 19:32:15 GMT 2023
PRIMARY