U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H29F3N2O10S
Molecular Weight 642.597
Optical Activity UNSPECIFIED
Additional Stereochemistry Yes
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0
Stereo Comments AXIAL, S

SHOW SMILES / InChI
Structure of ESAXERENONE-O-GLUCURONIDE

SMILES

CC1=C(N(CCO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1C(=O)NC3=CC=C(C=C3)S(C)(=O)=O)C4=C(C=CC=C4)C(F)(F)F

InChI

InChIKey=MVOYAEHVDCIAQE-RTCYWULBSA-N
InChI=1S/C28H29F3N2O10S/c1-14-18(25(37)32-15-7-9-16(10-8-15)44(2,40)41)13-33(20(14)17-5-3-4-6-19(17)28(29,30)31)11-12-42-27-23(36)21(34)22(35)24(43-27)26(38)39/h3-10,13,21-24,27,34-36H,11-12H2,1-2H3,(H,32,37)(H,38,39)/t21-,22-,23+,24-,27+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ESAXERENONE-O-GLUCURONIDE
Common Name English
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(2-(3-METHYL-4-((4-METHYLSULFONYLPHENYL)CARBAMOYL)-2-(2-(TRIFLUOROMETHYL)PHENYL)PYRROL-1-YL)ETHOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
ESAXERENONE METABOLITE M4
Common Name English
Code System Code Type Description
CAS
2247272-70-2
Created by admin on Sat Dec 16 15:16:44 GMT 2023 , Edited by admin on Sat Dec 16 15:16:44 GMT 2023
PRIMARY
PUBCHEM
145996712
Created by admin on Sat Dec 16 15:16:44 GMT 2023 , Edited by admin on Sat Dec 16 15:16:44 GMT 2023
PRIMARY
FDA UNII
XIY6C8ZGP7
Created by admin on Sat Dec 16 15:16:44 GMT 2023 , Edited by admin on Sat Dec 16 15:16:44 GMT 2023
PRIMARY