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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H28ClFN2O8
Molecular Weight 623.025
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Brilanestrant acyl glucuronide

SMILES

CC\C(=C(\C1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C3=CC4=C(NN=C4)C=C3)C5=CC=C(F)C=C5Cl

InChI

InChIKey=DJANHKRCWYHITR-LLQLIBEJSA-N
InChI=1S/C32H28ClFN2O8/c1-2-21(22-10-9-20(34)14-23(22)33)26(18-8-11-24-19(13-18)15-35-36-24)17-6-3-16(4-7-17)5-12-25(37)43-32-29(40)27(38)28(39)30(44-32)31(41)42/h3-15,27-30,32,38-40H,2H2,1H3,(H,35,36)(H,41,42)/b12-5+,26-21+/t27-,28-,29+,30-,32+/m0/s1

HIDE SMILES / InChI

Molecular Formula C32H28ClFN2O8
Molecular Weight 623.025
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:14:24 GMT 2023
Edited
by admin
on Sat Dec 16 19:14:24 GMT 2023
Record UNII
LXB85B48E7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Brilanestrant acyl glucuronide
Common Name English
β-D-Glucopyranuronic acid, 1-[(2E)-3-[4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)-1-buten-1-yl]phenyl]-2-propenoate]
Systematic Name English
Code System Code Type Description
CAS
1779569-86-6
Created by admin on Sat Dec 16 19:14:24 GMT 2023 , Edited by admin on Sat Dec 16 19:14:24 GMT 2023
PRIMARY
PUBCHEM
122179009
Created by admin on Sat Dec 16 19:14:24 GMT 2023 , Edited by admin on Sat Dec 16 19:14:24 GMT 2023
PRIMARY
FDA UNII
LXB85B48E7
Created by admin on Sat Dec 16 19:14:24 GMT 2023 , Edited by admin on Sat Dec 16 19:14:24 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Relatively stable metabolite
MAJOR