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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H47F5O6S2
Molecular Weight 686.834
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FULVESTRANT 3-SULFATE

SMILES

[H][C@@]12CC[C@H](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(OS(O)(=O)=O)C=C4

InChI

InChIKey=YYKUTNCMDLVKED-LWDIHKDBSA-N
InChI=1S/C32H47F5O6S2/c1-30-17-15-26-25-12-11-24(43-45(40,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)38)10-7-5-3-2-4-6-8-18-44(39)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38H,2-10,13-20H2,1H3,(H,40,41,42)/t22-,26-,27+,28+,29-,30+,44?/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H47F5O6S2
Molecular Weight 686.834
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 6
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
WJ34L4WA5M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FULVESTRANT 3-SULFATE
Common Name English
ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 7-(9-((4,4,5,5,5-PENTAFLUOROPENTYL)SULFINYL)NONYL)-, 3-(HYDROGEN SULFATE), (7.ALPHA.,17.BETA.)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID70635787
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
23716607
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
WJ34L4WA5M
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
403656-83-7
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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