Marvin  04260611102D          

 33 36  0  0  1  0            999 V2000
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   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    2.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7976    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 10  1  0  0  0  0
 19 17  1  0  0  0  0
 19 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15  8  1  0  0  0  0
 17 15  1  0  0  0  0
 17  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8 13  1  1  0  0  0
  8  1  1  0  0  0  0
 12 32  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 22  1  6  0  0  0
 20 21  1  1  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 29 32  1  0  0  0  0
 25 30  1  0  0  0  0
 27 25  1  0  0  0  0
 25 26  1  0  0  0  0
 29 28  1  6  0  0  0
 30 31  1  6  0  0  0
 32 33  1  6  0  0  0
M  END
> <ID>
CHEBI:20652

> <NAME>
5alpha-ergostane

> <STAR>
3

> <SYNONYM>
ergostane

> <IUPAC_NAME>
5alpha-ergostane

> <FORMULA>
C28H50

> <MASS>
386.69660

> <MONOISOTOPIC_MASS>
386.39125

> <CHARGE>
0

> <SMILES>
[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C

> <INCHI>
InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHIKEY>
WAAWMJYYKITCGF-WTPIMUJOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3203417

> <CAS_REGISTRY_NUMBER>
511-20-6

> <CHEMIDPLUS>
511-20-6

$$$$