86035860
  CDK     0602212312

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.1024   -3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8033   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418    2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0 
  2 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  9  1  0  0  0  0 
  3 16  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4 17  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 15  1  0  0  0  0 
  6 10  2  0  0  0  0 
  6 14  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 19  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 13  1  0  0  0  0 
 12 18  1  0  0  0  0 
 12 20  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 24  1  0  0  0  0 
 15 25  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END
> <ID>
CHEBI:175327

> <NAME>
Stenocereol

> <STAR>
2

> <IUPAC_NAME>
10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol

> <FORMULA>
C28H46O2

> <MASS>
414.674

> <MONOISOTOPIC_MASS>
414.34978

> <CHARGE>
0

> <SMILES>
OC1C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C)(CC3)C)C)C1)(CCC(O)C2)C

> <INCHI>
InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3

> <INCHIKEY>
BHMYRYNHHQYGTN-UHFFFAOYSA-N

$$$$