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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H31BrF2O5S
Molecular Weight 561.476
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of S-(BROMOMETHYL) (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)ANDROSTA-1,4-DIENE-17-CARBOTHIOATE

SMILES

[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCBr)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C

InChI

InChIKey=STSJMJBSSJPOIV-CENSZEJFSA-N
InChI=1S/C25H31BrF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
S-(BROMOMETHYL) (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)ANDROSTA-1,4-DIENE-17-CARBOTHIOATE
Systematic Name English
ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)-, S-(BROMOMETHYL) ESTER, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
12962509
Created by admin on Sat Dec 16 11:23:27 GMT 2023 , Edited by admin on Sat Dec 16 11:23:27 GMT 2023
PRIMARY
FDA UNII
KP2FZY6867
Created by admin on Sat Dec 16 11:23:27 GMT 2023 , Edited by admin on Sat Dec 16 11:23:27 GMT 2023
PRIMARY
CAS
80474-27-7
Created by admin on Sat Dec 16 11:23:27 GMT 2023 , Edited by admin on Sat Dec 16 11:23:27 GMT 2023
PRIMARY
EPA CompTox
DTXSID10514082
Created by admin on Sat Dec 16 11:23:27 GMT 2023 , Edited by admin on Sat Dec 16 11:23:27 GMT 2023
PRIMARY