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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H25NO3
Molecular Weight 327.4174
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 11.BETA.-HYDROXY-STS 557

SMILES

[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)C[C@H](O)C3=C4CCC(=O)C=C4CC[C@@]23[H]

InChI

InChIKey=QVHMVYURUMVWSF-VDWQKOAOSA-N
InChI=1S/C20H25NO3/c1-19-11-17(23)18-14-5-3-13(22)10-12(14)2-4-15(18)16(19)6-7-20(19,24)8-9-21/h10,15-17,23-24H,2-8,11H2,1H3/t15-,16-,17-,19-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H25NO3
Molecular Weight 327.4174
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 20:11:16 UTC 2023
Edited
by admin
on Thu Jul 06 20:11:16 UTC 2023
Record UNII
N6UE7R87DR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
11.BETA.-HYDROXY-STS 557
Common Name English
19-NORPREGNA-4,9-DIENE-21-NITRILE, 11,17-DIHYDROXY-3-OXO-, (11.BETA.,17.ALPHA.)-
Systematic Name English
2-((8S,11S,13S,14S,17R)-11,17-DIHYDROXY-13-METHYL-3-OXO-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)ACETONITRILE
Systematic Name English
17.ALPHA.-CYANOMETHYL-11.BETA.,17.BETA.-DIHYDROXYESTRA-4,9-DIEN-3-ONE
Systematic Name English
STS-749
Code English
11.BETA.OH-DIENOGEST
Common Name English
DIENOGEST METABOLITE M3
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID60857739
Created by admin on Thu Jul 06 20:11:16 UTC 2023 , Edited by admin on Thu Jul 06 20:11:16 UTC 2023
PRIMARY
FDA UNII
N6UE7R87DR
Created by admin on Thu Jul 06 20:11:16 UTC 2023 , Edited by admin on Thu Jul 06 20:11:16 UTC 2023
PRIMARY
CAS
86153-39-1
Created by admin on Thu Jul 06 20:11:16 UTC 2023 , Edited by admin on Thu Jul 06 20:11:16 UTC 2023
PRIMARY
PUBCHEM
71748925
Created by admin on Thu Jul 06 20:11:16 UTC 2023 , Edited by admin on Thu Jul 06 20:11:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE