U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C45H54F4O9S2
Molecular Weight 879.028
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 17-[[[[(6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl]carbonyl]dithio]carbonyl]-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)Androsta-1,4-dien-3-one

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SSC(=O)[C@@]3(OC(=O)CC)[C@H](C)C[C@@]4([H])[C@]5([H])C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]34C)[C@@]1(C)C[C@H](O)[C@@]7(F)[C@@]2([H])C[C@H](F)C8=CC(=O)C=C[C@]78C

InChI

InChIKey=XADXWXXIGXPRNO-SBIVQUOYSA-N
InChI=1S/C45H54F4O9S2/c1-8-35(54)58-45(22(3)14-26-28-18-32(47)30-16-24(51)10-12-39(30,5)43(28,49)34(53)20-41(26,45)7)37(56)60-59-36(55)44(57)21(2)13-25-27-17-31(46)29-15-23(50)9-11-38(29,4)42(27,48)33(52)19-40(25,44)6/h9-12,15-16,21-22,25-28,31-34,52-53,57H,8,13-14,17-20H2,1-7H3/t21-,22-,25+,26+,27+,28+,31+,32+,33+,34+,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
17-[[[[(6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl]carbonyl]dithio]carbonyl]-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)Androsta-1,4-dien-3-one
Systematic Name English
ANDROSTA-1,4-DIEN-3-ONE, 17-(((((6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-11,17-DIHYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIEN-17-YL)CARBONYL)DITHIO)CARBONYL)-6,9-DIFLUORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.ALPHA.,17.AL
Systematic Name English
Code System Code Type Description
FDA UNII
ETY5QGU5JY
Created by admin on Sat Dec 16 18:54:23 GMT 2023 , Edited by admin on Sat Dec 16 18:54:23 GMT 2023
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CAS
201812-62-6
Created by admin on Sat Dec 16 18:54:23 GMT 2023 , Edited by admin on Sat Dec 16 18:54:23 GMT 2023
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PUBCHEM
162623627
Created by admin on Sat Dec 16 18:54:23 GMT 2023 , Edited by admin on Sat Dec 16 18:54:23 GMT 2023
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