U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

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 3-.BETA.-D-GLUCURONIDE

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4=C3C=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)=C4

InChI

InChIKey=RSOPWVCNVAHMQZ-HMGPPUQISA-N
InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(51-35-32(47)30(45)31(46)33(52-35)34(48)49)21-23(25)20-22(29(26)27(36)13-14-28(36)44)10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43/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 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:28:31 GMT 2025
Edited
by admin
on Mon Mar 31 23:28:31 GMT 2025
Record UNII
RB33MP5RCR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FULVESTRANT 3-.BETA.-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (7.ALPHA.,17.BETA.)-17-HYDROXY-7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)ESTRA-1,3,5(10)-TRIEN-3-YL
Preferred Name English
Code System Code Type Description
FDA UNII
RB33MP5RCR
Created by admin on Mon Mar 31 23:28:32 GMT 2025 , Edited by admin on Mon Mar 31 23:28:32 GMT 2025
PRIMARY
PUBCHEM
11072768
Created by admin on Mon Mar 31 23:28:31 GMT 2025 , Edited by admin on Mon Mar 31 23:28:31 GMT 2025
PRIMARY
EPA CompTox
DTXSID70454112
Created by admin on Mon Mar 31 23:28:32 GMT 2025 , Edited by admin on Mon Mar 31 23:28:32 GMT 2025
PRIMARY
CAS
261506-27-8
Created by admin on Mon Mar 31 23:28:31 GMT 2025 , Edited by admin on Mon Mar 31 23:28:31 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE