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1164-99-4 | Estr-4-en-3-one, 17-(acetyloxy)-4-chloro-, (17β)-
CAS No: 1164-99-4 Catalog No: AG000CEM MDL No:
Product Description
Catalog Number:
AG000CEM
Chemical Name:
Estr-4-en-3-one, 17-(acetyloxy)-4-chloro-, (17β)-
CAS Number:
1164-99-4
Molecular Formula:
C20H27ClO3
Molecular Weight:
350.8796
IUPAC Name:
[(8R,9S,10R,13S,14S,17S)-4-chloro-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C20H27ClO3/c1-11(22)24-18-8-6-16-14-3-4-15-12(5-7-17(23)19(15)21)13(14)9-10-20(16,18)2/h12-14,16,18H,3-10H2,1-2H3/t12-,13-,14-,16+,18+,20+/m1/s1
InChI Key:
FNMAFGQVNCRKGS-JZQWUOKRSA-N
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@H]12)Cl
EC Number:
214-613-8
UNII:
JKP2S7674A
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
350.165g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.883g/mol
Monoisotopic Mass:
350.165g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| New anabolic steroid illegally used in cattle-structure elucidation of 19-norchlorotestosterone acetate metabolites in bovine urine. | The Journal of steroid biochemistry and molecular biology 20060101 |
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