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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H23NO3S.ClH
Molecular Weight 393.927
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of A-86929 MONOACETATE 1 HYDROCHLORIDE

SMILES

Cl.[H][C@@]12CCC3=CC(O)=C(OC(C)=O)C=C3[C@@]1([H])C4=C(CN2)SC(CCC)=C4

InChI

InChIKey=HSDYHQNJJMVGFB-PXPMWPIZSA-N
InChI=1S/C20H23NO3S.ClH/c1-3-4-13-8-15-19(25-13)10-21-16-6-5-12-7-17(23)18(24-11(2)22)9-14(12)20(15)16;/h7-9,16,20-21,23H,3-6,10H2,1-2H3;1H/t16-,20+;/m1./s1

HIDE SMILES / InChI

Molecular Formula C20H23NO3S
Molecular Weight 357.467
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:55:06 GMT 2023
Edited
by admin
on Fri Dec 15 15:55:06 GMT 2023
Record UNII
NJE3H3EXJ1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
A-86929 MONOACETATE 1 HYDROCHLORIDE
Code English
(-)-TRANS 9-HYDROXY-10-ACETYLOXY-2-PROPYL-4,5,5A,6,7, 11B-HEXAHYDRO-3-THIA-5-AZACYCLOPENT-1-ENA(C)PHENANTHRENE HYDROCHLORIDE
Systematic Name English
9-DEACETYL ADROGOLIDE HYDROCHLORIDE
Common Name English
A-86929.1 MONOACETATE 1
Code English
Code System Code Type Description
FDA UNII
NJE3H3EXJ1
Created by admin on Fri Dec 15 15:55:06 GMT 2023 , Edited by admin on Fri Dec 15 15:55:06 GMT 2023
PRIMARY
PUBCHEM
131842170
Created by admin on Fri Dec 15 15:55:06 GMT 2023 , Edited by admin on Fri Dec 15 15:55:06 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
PARENT -> IMPURITY