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Details

Stereochemistry ABSOLUTE
Molecular Formula C82H119N21O34S3.C2HF3O2
Molecular Weight 2153.161
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TIGAPOTIDE TRIFLUTATE

SMILES

OC(=O)C(F)(F)F.[H][C@](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)([C@@H](C)O)C(O)=O

InChI

InChIKey=PNJSAKBBGRRTHL-RBUYSXEJSA-N
InChI=1S/C82H119N21O34S3.C2HF3O2/c1-35(104)64(100-69(123)48(17-20-58(84)112)90-73(127)52(93-68(122)46(83)16-21-60(114)115)25-43-28-86-47-11-9-8-10-45(43)47)79(133)96-54(27-63(120)121)75(129)95-53(26-59(85)113)74(128)97-55(29-138-32-87-39(5)108)76(130)92-49(18-22-61(116)117)70(124)101-65(36(2)105)80(134)99-57(31-140-34-89-41(7)110)78(132)102-66(37(3)106)81(135)98-56(30-139-33-88-40(6)109)77(131)94-51(24-42-12-14-44(111)15-13-42)72(126)91-50(19-23-62(118)119)71(125)103-67(38(4)107)82(136)137;3-2(4,5)1(6)7/h8-15,28,35-38,46,48-57,64-67,86,104-107,111H,16-27,29-34,83H2,1-7H3,(H2,84,112)(H2,85,113)(H,87,108)(H,88,109)(H,89,110)(H,90,127)(H,91,126)(H,92,130)(H,93,122)(H,94,131)(H,95,129)(H,96,133)(H,97,128)(H,98,135)(H,99,134)(H,100,123)(H,101,124)(H,102,132)(H,103,125)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,136,137);(H,6,7)/t35-,36-,37-,38-,46+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+,66+,67+;/m1./s1

HIDE SMILES / InChI

Molecular Formula C82H119N21O34S3
Molecular Weight 2039.138
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 10
Optical Activity UNSPECIFIED

Molecular Formula C2HF3O2
Molecular Weight 114.0233
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:28:37 UTC 2023
Edited
by admin
on Fri Dec 15 15:28:37 UTC 2023
Record UNII
6227JFW01C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TIGAPOTIDE TRIFLUTATE
USAN   WHO-DD  
USAN  
Official Name English
Tigapotide triflutate [WHO-DD]
Common Name English
TIGAPOTIDE TRIFLUTATE [USAN]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C274
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
Code System Code Type Description
CAS
848084-84-4
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
PUBCHEM
16155603
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
MESH
C506581
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
NCI_THESAURUS
C152618
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
FDA UNII
6227JFW01C
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
ChEMBL
CHEMBL3040192
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
USAN
RR-20
Created by admin on Fri Dec 15 15:28:37 UTC 2023 , Edited by admin on Fri Dec 15 15:28:37 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY