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Details

Stereochemistry EPIMERIC
Molecular Formula C38H55F5O9S
Molecular Weight 782.895
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FULVESTRANT 17-.BETA.-D-GLUCURONIDE

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC5=C3C=CC(O)=C5

InChI

InChIKey=HBEHXEHXMWPSKO-HMGPPUQISA-N
InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(44)21-23(25)20-22(10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43)29(26)27(36)13-14-28(36)51-35-32(47)30(45)31(46)33(52-35)34(48)49/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,53?/m1/s1

HIDE SMILES / InChI

Molecular Formula C38H55F5O9S
Molecular Weight 782.895
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:35:31 GMT 2025
Edited
by admin
on Mon Mar 31 23:35:31 GMT 2025
Record UNII
D9J6E34HZC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FULVESTRANT 17-.BETA.-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (7.ALPHA.,17.BETA.)-3-HYDROXY-7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)ESTRA-1,3,5(10)-TRIEN-17-YL
Preferred Name English
Code System Code Type Description
EPA CompTox
DTXSID60573528
Created by admin on Mon Mar 31 23:35:31 GMT 2025 , Edited by admin on Mon Mar 31 23:35:31 GMT 2025
PRIMARY
CAS
261506-28-9
Created by admin on Mon Mar 31 23:35:31 GMT 2025 , Edited by admin on Mon Mar 31 23:35:31 GMT 2025
PRIMARY
PUBCHEM
15513446
Created by admin on Mon Mar 31 23:35:31 GMT 2025 , Edited by admin on Mon Mar 31 23:35:31 GMT 2025
PRIMARY
FDA UNII
D9J6E34HZC
Created by admin on Mon Mar 31 23:35:31 GMT 2025 , Edited by admin on Mon Mar 31 23:35:31 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE