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Details

Stereochemistry EPIMERIC
Molecular Formula C32H45F5O3S
Molecular Weight 604.755
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FULVESTRANT 17-KETONE

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]3([H])C4=C(C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]23[H])C=C(O)C=C4

InChI

InChIKey=KQDQOVMMZCHGQS-YCCWCITDSA-N
InChI=1S/C32H45F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-27,29,38H,2-10,13-20H2,1H3/t22-,26-,27+,29-,30+,41?/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H45F5O3S
Molecular Weight 604.755
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 16:25:59 UTC 2023
Edited
by admin
on Thu Jul 06 16:25:59 UTC 2023
Record UNII
4U9ZQ7YHR9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FULVESTRANT 17-KETONE
Common Name English
ESTRA-1,3,5(10)-TRIEN-17-ONE, 3-HYDROXY-7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)-, (7.ALPHA.)-
Systematic Name English
Code System Code Type Description
CAS
403656-89-3
Created by admin on Thu Jul 06 16:25:59 UTC 2023 , Edited by admin on Thu Jul 06 16:25:59 UTC 2023
PRIMARY
FDA UNII
4U9ZQ7YHR9
Created by admin on Thu Jul 06 16:25:59 UTC 2023 , Edited by admin on Thu Jul 06 16:25:59 UTC 2023
PRIMARY
PUBCHEM
11767210
Created by admin on Thu Jul 06 16:25:59 UTC 2023 , Edited by admin on Thu Jul 06 16:25:59 UTC 2023
PRIMARY
EPA CompTox
DTXSID30883085
Created by admin on Thu Jul 06 16:25:59 UTC 2023 , Edited by admin on Thu Jul 06 16:25:59 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE