Marvin  02071211312D          

 27 30  0  0  1  0            999 V2000
    8.4766   -4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -5.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6901   -5.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -7.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -7.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -6.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1751   -5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -7.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -5.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4766   -6.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055   -5.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9055   -6.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -6.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1910   -5.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621   -6.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7621   -5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9055   -4.9193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9055   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6901   -4.6643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7005   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3203   -3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013   -4.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13  1  1  0  0  0  0
 17 15  1  0  0  0  0
 17  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
  1  5  1  0  0  0  0
 15 21  1  0  0  0  0
 15  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 21 23  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3  7  2  0  0  0  0
  5 21  1  0  0  0  0
  9 11  1  0  0  0  0
 23 10  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  1  0  0  0
 23 25  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  6  0  0  0
M  END
> <ID>
CHEBI:63843

> <NAME>
17alpha-hydroxypregn-5-ene-3,20-dione

> <DEFINITION>
A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17.

> <STAR>
3

> <SYNONYM>
pregn-5-ene-3,20-dione-17-ol; 17-Hydroxypregnenedione

> <IUPAC_NAME>
17-hydroxypregn-5-ene-3,20-dione

> <FORMULA>
C21H30O3

> <MASS>
330.46110

> <MONOISOTOPIC_MASS>
330.21949

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O

> <INCHI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHIKEY>
RCFJDVCRANOZEL-CEGNMAFCSA-N

> <CAS_REGISTRY_NUMBER>
641-80-5

> <REAXYS_REGISTRY_NUMBER>
3104241

> <CHEMIDPLUS>
641-80-5

$$$$