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Details

Stereochemistry ABSOLUTE
Molecular Formula C52H82ClN15O12.C2H4O2
Molecular Weight 1204.806
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Upleganan acetate

SMILES

CC(O)=O.[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C[C@H](CN)C3=CC(Cl)=CC=C3)[C@@H](C)O)[C@@H](C)O

InChI

InChIKey=YADKGXKKBAFXFJ-CYMYEOQJSA-N
InChI=1S/C52H82ClN15O12.C2H4O2/c1-27(2)21-38-48(76)62-34(13-17-54)44(72)61-36(15-19-56)47(75)68-42(28(3)69)51(79)59-20-16-37(46(74)60-35(14-18-55)45(73)65-39(49(77)64-38)22-30-9-6-5-7-10-30)63-50(78)40(26-58)66-52(80)43(29(4)70)67-41(71)24-32(25-57)31-11-8-12-33(53)23-31;1-2(3)4/h5-12,23,27-29,32,34-40,42-43,69-70H,13-22,24-26,54-58H2,1-4H3,(H,59,79)(H,60,74)(H,61,72)(H,62,76)(H,63,78)(H,64,77)(H,65,73)(H,66,80)(H,67,71)(H,68,75);1H3,(H,3,4)/t28-,29-,32-,34+,35+,36+,37+,38+,39-,40+,42+,43+;/m1./s1

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C52H82ClN15O12
Molecular Weight 1144.754
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:22:13 GMT 2023
Edited
by admin
on Sat Dec 16 20:22:13 GMT 2023
Record UNII
RT2W9K8WU9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Upleganan acetate
Common Name English
SPR-206 acetate
Code English
L-Threonine, N-[(3S)-4-amino-3-(3-chlorophenyl)-1-oxobutyl]-L-threonyl-3-amino-L-alanyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-, (9→3)-lactam, acetate (1:?)
Systematic Name English
SPR 206 acetate
Code English
Code System Code Type Description
FDA UNII
RT2W9K8WU9
Created by admin on Sat Dec 16 20:22:13 GMT 2023 , Edited by admin on Sat Dec 16 20:22:13 GMT 2023
PRIMARY
CAS
2408422-41-1
Created by admin on Sat Dec 16 20:22:13 GMT 2023 , Edited by admin on Sat Dec 16 20:22:13 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
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ACTIVE MOIETY