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

Details

Stereochemistry ABSOLUTE
Molecular Formula C40H44N2O8
Molecular Weight 680.786
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2,2’-Bisnaltrexone

SMILES

OC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1C6=CC7=C8C(O[C@H]9C(=O)CC[C@@]%10(O)[C@@H](C7)N(CC%11CC%11)CC[C@]89%10)=C6O)=C2[C@@]34CCN5CC%12CC%12

InChI

InChIKey=NGSAYZAPVYNVHK-YAUKWVCOSA-N
InChI=1S/C40H44N2O8/c43-25-5-7-39(47)27-15-21-13-23(31(45)33-29(21)37(39,35(25)49-33)9-11-41(27)17-19-1-2-19)24-14-22-16-28-40(48)8-6-26(44)36-38(40,30(22)34(50-36)32(24)46)10-12-42(28)18-20-3-4-20/h13-14,19-20,27-28,35-36,45-48H,1-12,15-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1

HIDE SMILES / InChI

Molecular Formula C40H44N2O8
Molecular Weight 680.786
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 13:58:01 GMT 2025
Edited
by admin
on Wed Apr 02 13:58:01 GMT 2025
Record UNII
TFS6E9DD4N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
[2,2?-Bimorphinan]-6,6?-dione, 17,17?-bis(cyclopropylmethyl)-4,5:4?,5?-diepoxy-3,3?,14,14?-tetrahydroxy-, (5?)-(5??)-
Preferred Name English
2,2’-Bisnaltrexone
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID50675702
Created by admin on Wed Apr 02 13:58:01 GMT 2025 , Edited by admin on Wed Apr 02 13:58:01 GMT 2025
PRIMARY
PUBCHEM
90475041
Created by admin on Wed Apr 02 13:58:01 GMT 2025 , Edited by admin on Wed Apr 02 13:58:01 GMT 2025
PRIMARY
FDA UNII
TFS6E9DD4N
Created by admin on Wed Apr 02 13:58:01 GMT 2025 , Edited by admin on Wed Apr 02 13:58:01 GMT 2025
PRIMARY
CAS
607732-61-6
Created by admin on Wed Apr 02 13:58:01 GMT 2025 , Edited by admin on Wed Apr 02 13:58:01 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY