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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

[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]4([H])C5=C(C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]24[H])C=C(O)C=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 Thu Jul 06 16:37:51 UTC 2023
Edited
by admin
on Thu Jul 06 16:37:51 UTC 2023
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
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID60573528
Created by admin on Thu Jul 06 16:37:51 UTC 2023 , Edited by admin on Thu Jul 06 16:37:51 UTC 2023
PRIMARY
CAS
261506-28-9
Created by admin on Thu Jul 06 16:37:51 UTC 2023 , Edited by admin on Thu Jul 06 16:37:51 UTC 2023
PRIMARY
PUBCHEM
15513446
Created by admin on Thu Jul 06 16:37:51 UTC 2023 , Edited by admin on Thu Jul 06 16:37:51 UTC 2023
PRIMARY
FDA UNII
D9J6E34HZC
Created by admin on Thu Jul 06 16:37:51 UTC 2023 , Edited by admin on Thu Jul 06 16:37:51 UTC 2023
PRIMARY
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