Ketcher 09241812002D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
   21.0876   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2169   -6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2169   -7.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0876   -7.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0876   -4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8293   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9585   -4.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8293   -4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3460   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3460   -7.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3460   -8.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2169   -8.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0926   -6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9585   -5.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2169   -5.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0896   -3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8006   -4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5116   -4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
  9  7  1  0     0  0
  8 10  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 11  2  1  0     0  0
 14  3  1  0     0  0
 14 15  2  0     0  0
  3 16  1  1     0  0
  1 17  1  1     0  0
  6 18  1  6     0  0
  2 19  1  6     0  0
 10 20  1  1     0  0
 21 10  1  0     0  0
 21 22  2  0     0  0
M  END
> <ID>
CHEBI:141822

> <NAME>
dolabradiene

> <DEFINITION>
A carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer).

> <STAR>
3

> <SYNONYM>
dolabradiene

> <IUPAC_NAME>
(4aS,4bR,7S,8aR,10aS)-4b,7,10a-trimethyl-1-methylene-7-vinyltetradecahydrophenanthrene

> <FORMULA>
C20H32

> <MASS>
272.469

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
[C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C=C)[H])(C(CCC3)=C)C)[H])C

> <INCHI>
InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16-,17-,18+,19-,20-/m1/s1

> <INCHIKEY>
GHYZJFFJSPZRIU-OUUBHVDSSA-N

> <CAS_REGISTRY_NUMBER>
3650-13-3

> <REAXYS_REGISTRY_NUMBER>
2504422

> <METACYC_ACCESSION>
CPD-21265

> <NIST_CHEMISTRY_WEBBOOK>
3650-13-3

> <PUBMED_CITATION>
11412956; 29475898; 5867719

$$$$