Marvin  06220623252D          

 23 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3108    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.6272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191    1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.8017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191   -1.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.6272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9566    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.0873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5921   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 13 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 19  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 15  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  1  0  0  0
 15 16  1  1  0  0  0
 10 18  1  1  0  0  0
  6 17  1  1  0  0  0
 19 20  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:36064

> <NAME>
taxane

> <STAR>
3

> <SYNONYM>
(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene; (4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene

> <IUPAC_NAME>
taxane

> <FORMULA>
C20H36

> <MASS>
276.49984

> <MONOISOTOPIC_MASS>
276.28170

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C

> <INCHI>
InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1

> <INCHIKEY>
DKPFODGZWDEEBT-QFIAKTPHSA-N

> <CAS_REGISTRY_NUMBER>
1605-68-1

> <CHEMIDPLUS>
1605-68-1

$$$$