CDK     1030232202

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0862    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.5640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4950    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    2.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5936    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.8336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    3.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  8  6  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  1  6  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  2  0  0  0  0 
 16 10  1  0  0  0  0 
 11 17  1  0  0  0  0 
 18 16  1  0  0  0  0 
 16 19  1  0  0  0  0 
 16 20  1  1  0  0  0 
 21 18  1  0  0  0  0 
 18 22  1  6  0  0  0 
 19 23  1  0  0  0  0 
 21 24  1  6  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:223585

> <NAME>
Cattienoid D

> <STAR>
2

> <IUPAC_NAME>
3-[(3aR,5aR,6S,8aR,10aR)-6-acetyl-5a,8a-dimethyl-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzouran-3a-yl]propanoic acid

> <FORMULA>
C22H30O4

> <MASS>
358.478

> <MONOISOTOPIC_MASS>
358.21441

> <CHARGE>
0

> <SMILES>
O=C(O)CC[C@]12C=3C(=CC[C@H]1COC2)[C@]4([C@]([C@@H](C(=O)C)CC4)(C)CC3)C

> <INCHI>
InChI=1S/C22H30O4/c1-14(23)16-6-9-21(3)17-5-4-15-12-26-13-22(15,11-8-19(24)25)18(17)7-10-20(16,21)2/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,24,25)/t15-,16+,20+,21-,22+/m0/s1

> <INCHIKEY>
LTMONJJANNHFRQ-OWGSYBQFSA-N

$$$$