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

Details

Stereochemistry ABSOLUTE
Molecular Formula C52H82ClN15O12
Molecular Weight 1144.754
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Upleganan

SMILES

[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=VAZVBVUQVUHPMS-DFEDBOKMSA-N
InChI=1S/C52H82ClN15O12/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/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)/t28-,29-,32-,34+,35+,36+,37+,38+,39-,40+,42+,43+/m1/s1

HIDE SMILES / InChI

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 Fri Jul 07 00:53:29 UTC 2023
Edited
by admin
on Fri Jul 07 00:53:29 UTC 2023
Record UNII
HL5KS3G9R2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Upleganan
INN  
Official Name English
upleganan [INN]
Common Name English
Code System Code Type Description
NCI_THESAURUS
C199124
Created by admin on Fri Jul 07 00:53:29 UTC 2023 , Edited by admin on Fri Jul 07 00:53:29 UTC 2023
PRIMARY
PUBCHEM
139600308
Created by admin on Fri Jul 07 00:53:29 UTC 2023 , Edited by admin on Fri Jul 07 00:53:29 UTC 2023
PRIMARY
INN
12524
Created by admin on Fri Jul 07 00:53:29 UTC 2023 , Edited by admin on Fri Jul 07 00:53:29 UTC 2023
PRIMARY
FDA UNII
HL5KS3G9R2
Created by admin on Fri Jul 07 00:53:29 UTC 2023 , Edited by admin on Fri Jul 07 00:53:29 UTC 2023
PRIMARY
CAS
2407717-17-1
Created by admin on Fri Jul 07 00:53:29 UTC 2023 , Edited by admin on Fri Jul 07 00:53:29 UTC 2023
PRIMARY