Marvin  07011014542D          

 22 24  0  0  0  0            999 V2000
   -2.4750    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0461    0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0461   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0812    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -0.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
  7 15  1  1  0  0  0
  9 16  1  1  0  0  0
  6 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <ID>
CHEBI:59694

> <NAME>
(4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene

> <DEFINITION>
A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685).

> <STAR>
3

> <SYNONYM>
edaxadiene

> <IUPAC_NAME>
(4aS,5R,9R,11S)-8-ethenyl-1,1,5,8,11-pentamethyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene

> <FORMULA>
C20H32

> <MASS>
272.46810

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C

> <INCHI>
InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1

> <INCHIKEY>
LVOPFKOBFNNZTP-HQCSLPMPSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
12141156

> <PUBMED_CITATION>
15568794

$$$$