Marvin  05071312232D          

 26 29  0  0  0  0            999 V2000
   -0.7851    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.9527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7851    1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    1.3652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0707    2.1902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7140    2.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6379    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
 15  8  1  0  0  0  0
  8 20  1  0  0  0  0
 11  9  1  0  0  0  0
  9 15  1  0  0  0  0
 19 10  1  6  0  0  0
 11 19  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  2  0  0  0  0
 20 16  1  1  0  0  0
 17 18  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:73390

> <NAME>
promegestone

> <DEFINITION>
A progestin consisting of 17β-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34933

> <SYNONYM>
RU5020; R 5020; 17alpha-methyl-17-propionylestra-4,9-dien-3-one; 17,21-dimethyl-19-norpregna-4,9(10)-diene-3,20-dione

> <IUPAC_NAME>
(17beta)-17-methyl-17-propionylestra-4,9-dien-3-one

> <INN>
promegestonum; promegestone; promegestona

> <FORMULA>
C22H30O2

> <MASS>
326.47240

> <MONOISOTOPIC_MASS>
326.22458

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC

> <INCHI>
InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1

> <INCHIKEY>
QFFCYTLOTYIJMR-XMGTWHOFSA-N

> <CAS_REGISTRY_NUMBER>
34184-77-5

> <REAXYS_REGISTRY_NUMBER>
5104746

> <CHEMIDPLUS>
34184-77-5

> <KEGG_COMPOUND_ACCESSION>
C14208

> <KEGG_DRUG_ACCESSION>
D08431

> <WIKIPEDIA_ACCESSION>
Promegestone

> <PUBMED_CITATION>
1563574; 18979300; 19250196; 19429233; 19962254; 21228216; 23466250; 23597562; 3386236; 3748873; 570871; 6169181; 7647331; 7979190; 885117; 9749835

$$$$