Mrv0541 01131412522D          

 29 32  0  0  1  0            999 V2000
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  8  3  2  0  0  0  0
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 10  5  1  0  0  0  0
  6  5  1  0  0  0  0
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 13  6  1  0  0  0  0
  6 23  1  1  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
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 17 15  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END
> <ID>
CHEBI:7628

> <NAME>
norethisterone acetate

> <DEFINITION>
A 3-oxo Δ4-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester.

> <STAR>
3

> <SYNONYM>
norethisterone acetate; Norethindrone acetate; norethindrone acetate; norethindrone 17-acetate; 19-norethynyltestosterone acetate; 19-norethisterone acetate; 19-norethindrone acetate; 17beta-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate; 17beta-acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one; 17alpha-ethynyl-19-nortestosterone acetate; 17alpha-ethynyl-17beta-acetoxy-19-norandrost-4-en-3-one; 17alpha-ethynyl-17-hydroxyestr-4-en-3-one acetate; 17alpha-ethinyl-19-nortestosterone-17beta-acetate; 17alpha-ethinyl-19-nortestosterone 17beta-acetate; 17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate; 17-hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one acetate; 17-alpha-ethynyl-19-nortestosterone acetate; 17-alpha-ethynyl-17-hydroxyestr-4-en-3-one acetate; 17-alpha-ethinyl-19-nortestosterone-17-beta-acetate; 17-alpha-ethinyl-19-nortestosterone acetate; 17-acetyloxy(17-alpha)-19-norpregn-4-estren-17-beta-ol-acetate-3-one; 17-acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one; 17-acetoxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one; (17-alpha)-norethindrone acetate

> <IUPAC_NAME>
(17alpha)-3-oxo-19-norpregn-4-en-20-yn-17-yl acetate

> <BRAND_NAME>
Norlutate; Aygestin

> <FORMULA>
C22H28O3

> <MASS>
340.45590

> <MONOISOTOPIC_MASS>
340.20384

> <CHARGE>
0

> <SMILES>
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C

> <INCHI>
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

> <INCHIKEY>
IMONTRJLAWHYGT-ZCPXKWAGSA-N

> <CAS_REGISTRY_NUMBER>
51-98-9

> <REAXYS_REGISTRY_NUMBER>
2064104

> <CHEMIDPLUS>
51-98-9

> <KEGG_COMPOUND_ACCESSION>
C08152

> <KEGG_DRUG_ACCESSION>
D00953

> <NIST_CHEMISTRY_WEBBOOK>
51-98-9

> <WIKIPEDIA_ACCESSION>
Norethisterone_acetate

> <PUBMED_CITATION>
19820247; 22505834; 22999413; 484634

$$$$