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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H30ClNO9
Molecular Weight 572.003
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-7-(4-HYDROXYPHENYL)-2,2-DIMETHYL-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=C(O)C=C4)C5=CC=C(Cl)C=C5

InChI

InChIKey=LXLRVOZCAXHOTL-NLMMERCGSA-N
InChI=1S/C29H30ClNO9/c1-29(2)12-19-22(15-5-9-17(32)10-6-15)21(14-3-7-16(30)8-4-14)18(31(19)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H30ClNO9
Molecular Weight 572.003
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 15:38:17 GMT 2023
Edited
by admin
on Sat Dec 16 15:38:17 GMT 2023
Record UNII
URP9956TEA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(6-(4-CHLOROPHENYL)-2,3-DIHYDRO-7-(4-HYDROXYPHENYL)-2,2-DIMETHYL-1H-PYRROLIZINE-5-ACETATE)
Systematic Name English
LICOFELONE METABOLITE M5
Common Name English
Code System Code Type Description
FDA UNII
URP9956TEA
Created by admin on Sat Dec 16 15:38:18 GMT 2023 , Edited by admin on Sat Dec 16 15:38:18 GMT 2023
PRIMARY
PUBCHEM
156596453
Created by admin on Sat Dec 16 15:38:18 GMT 2023 , Edited by admin on Sat Dec 16 15:38:18 GMT 2023
PRIMARY
CAS
1033702-63-4
Created by admin on Sat Dec 16 15:38:18 GMT 2023 , Edited by admin on Sat Dec 16 15:38:18 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE