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Details

Stereochemistry MIXED
Molecular Formula C23H27N3O7S
Molecular Weight 489.541
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NELONICLINE N-GLUCURONIDE

SMILES

[H][C@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[N@@+]23C[C@H]4C[C@@H](C2)[C@H](OC5=NN=C(S5)C6=CC=CC=C6)[C@H](C4)C3

InChI

InChIKey=HURSDZYTLRWJGT-SBJZPAQGSA-N
InChI=1S/C23H27N3O7S/c27-15-16(28)19(22(30)31)32-21(17(15)29)26-8-11-6-13(9-26)18(14(7-11)10-26)33-23-25-24-20(34-23)12-4-2-1-3-5-12/h1-5,11,13-19,21,27-29H,6-10H2/t11-,13-,14+,15-,16-,17+,18-,19-,21+,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H27N3O7S
Molecular Weight 489.541
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:30:39 GMT 2023
Edited
by admin
on Sat Dec 16 17:30:39 GMT 2023
Record UNII
E4USX946EY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NELONICLINE N-GLUCURONIDE
Common Name English
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-((1S,3R,4R,5S,7R)-4-((5-PHENYL-1,3,4- THIADIAZOL-2-YL)OXY)-1-AZAADAMANTAN-1-IUM-1-YL)TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE
Systematic Name English
ABT-126 METABOLITE M11
Common Name English
Code System Code Type Description
CAS
2383038-48-8
Created by admin on Sat Dec 16 17:30:40 GMT 2023 , Edited by admin on Sat Dec 16 17:30:40 GMT 2023
PRIMARY
FDA UNII
E4USX946EY
Created by admin on Sat Dec 16 17:30:40 GMT 2023 , Edited by admin on Sat Dec 16 17:30:40 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
URINE
PARENT -> METABOLITE
FECAL
PARENT -> METABOLITE
MAJOR
PLASMA
Name Property Type Amount Referenced Substance Defining Parameters References
Tmax PHARMACOKINETIC SINGLE ORAL DOSE