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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H42N4O12
Molecular Weight 746.7597
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NALDEMEDINE 3-O-.BETA.-D-GLUCURONIDE

SMILES

[H][C@@]12OC3=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC5=C3[C@@]16CCN(CC7CC7)[C@H](C5)[C@]6(O)CC(C(=O)NC(C)(C)C8=NC(=NO8)C9=CC=CC=C9)=C2O

InChI

InChIKey=UVPKFLSQBPCNFH-DREJXGHISA-N
InChI=1S/C38H42N4O12/c1-36(2,35-39-31(41-54-35)18-6-4-3-5-7-18)40-32(47)20-15-38(50)22-14-19-10-11-21(51-34-27(46)25(44)26(45)29(53-34)33(48)49)28-23(19)37(38,30(52-28)24(20)43)12-13-42(22)16-17-8-9-17/h3-7,10-11,17,22,25-27,29-30,34,43-46,50H,8-9,12-16H2,1-2H3,(H,40,47)(H,48,49)/t22-,25+,26+,27-,29+,30+,34-,37+,38-/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H42N4O12
Molecular Weight 746.7597
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:43:46 GMT 2023
Edited
by admin
on Sat Dec 16 13:43:46 GMT 2023
Record UNII
CSJ43DHV6P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NALDEMEDINE 3-O-.BETA.-D-GLUCURONIDE
Common Name English
NALDEMEDINE METABOLITE HHM2
Common Name English
(2S,3S,4S,5R,6S)-6-(((4R,4AS,7AR,12BS)-3-(CYCLOPROPYLMETHYL)-4A,7-DIHYDROXY-6-((2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PROPAN-2-YL)CARBAMOYL)-2,3,4,4A,5,7A-HEXAHYDRO-1H-4,12-METHANOBENZOFURO(3,2-E)ISOQUINOLIN-9-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CAR
Systematic Name English
RSC-297995-HHM2
Code English
RSC-297995 3-O-.BETA.-D-GLUCURONIDE
Code English
Code System Code Type Description
FDA UNII
CSJ43DHV6P
Created by admin on Sat Dec 16 13:43:47 GMT 2023 , Edited by admin on Sat Dec 16 13:43:47 GMT 2023
PRIMARY
PUBCHEM
155804807
Created by admin on Sat Dec 16 13:43:47 GMT 2023 , Edited by admin on Sat Dec 16 13:43:47 GMT 2023
PRIMARY PUBCHEM
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