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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H30ClNO8
Molecular Weight 556.003
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-(6-(4-CHLOROPHENYL)-2,3-DIHYDRO-2,2-DIMETHYL-7-PHENYL-1H-PYRROLIZINE-5-ACETATE)

SMILES

CC1(C)CN2C(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(C(=C2C1)C4=CC=CC=C4)C5=CC=C(Cl)C=C5

InChI

InChIKey=WHKFJCYVPLCOGR-NLMMERCGSA-N
InChI=1S/C29H30ClNO8/c1-29(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(30)11-9-16)18(31(19)14-29)12-20(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h3-11,23-26,28,33-35H,12-14H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H30ClNO8
Molecular Weight 556.003
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:18:26 UTC 2023
Edited
by admin
on Sat Dec 16 15:18:26 UTC 2023
Record UNII
MJP7D4B979
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(6-(4-CHLOROPHENYL)-2,3-DIHYDRO-2,2-DIMETHYL-7-PHENYL-1H-PYRROLIZINE-5-ACETATE)
Systematic Name English
LICOFELONE METABOLITE M1
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID00857930
Created by admin on Sat Dec 16 15:18:26 UTC 2023 , Edited by admin on Sat Dec 16 15:18:26 UTC 2023
PRIMARY
FDA UNII
MJP7D4B979
Created by admin on Sat Dec 16 15:18:26 UTC 2023 , Edited by admin on Sat Dec 16 15:18:26 UTC 2023
PRIMARY
CAS
1033702-58-7
Created by admin on Sat Dec 16 15:18:26 UTC 2023 , Edited by admin on Sat Dec 16 15:18:26 UTC 2023
PRIMARY
PUBCHEM
71749786
Created by admin on Sat Dec 16 15:18:26 UTC 2023 , Edited by admin on Sat Dec 16 15:18:26 UTC 2023
PRIMARY
Related Record Type Details
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