
 Himbacine

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4751   -1.0577   -0.8511 C   0  0  0  0  0
    3.6153   -0.7607   -1.8356 C   0  0  0  0  0
    3.3535   -1.3941   -3.2137 C   0  0  0  0  0
    2.2988   -0.6418   -4.0160 C   0  0  0  0  0
    2.6226    0.8477   -4.0764 C   0  0  0  0  0
    2.8542    1.4280   -2.6665 C   0  0  0  0  0
    3.8868    0.6934   -1.8999 N   0  0  0  0  0
    5.2497    0.9425   -2.3834 C   0  0  0  0  0
    3.0784    2.9281   -2.6090 C   0  0  0  0  0
    3.2314    3.7761   -3.6416 C   0  0  0  0  0
    3.4013    5.2719   -3.4925 C   0  0  0  0  0
    4.7621    5.7642   -4.0830 C   0  0  0  0  0
    5.9739    5.1753   -3.3375 C   0  0  0  0  0
    7.2954    5.6523   -3.9396 C   0  0  0  0  0
    7.3806    7.1726   -4.0134 C   0  0  0  0  0
    6.1784    7.7730   -4.7369 C   0  0  0  0  0
    4.8625    7.3175   -4.0949 C   0  0  0  0  0
    3.6549    7.9752   -4.7895 C   0  0  0  0  0
    2.3894    7.4941   -4.1085 C   0  0  0  0  0
    2.2709    5.9878   -4.2381 C   0  0  0  0  0
    0.8139    5.7687   -3.8696 C   0  0  0  0  0
    0.1609    6.8973   -4.4952 O   0  0  0  0  0
    1.0688    7.9132   -4.6887 C   0  0  0  0  0
    0.8083    8.9870   -5.1990 O   0  0  0  0  0
    0.4717    5.7608   -2.3859 C   0  0  0  0  0
    2.6903   -0.6249    0.1322 H   0  0  0  0  0
    2.3651   -2.1395   -0.7149 H   0  0  0  0  0
    1.5088   -0.6708   -1.1865 H   0  0  0  0  0
    4.4938   -1.2618   -1.4059 H   0  0  0  0  0
    3.0466   -2.4405   -3.0978 H   0  0  0  0  0
    4.2879   -1.4117   -3.7891 H   0  0  0  0  0
    2.2403   -1.0510   -5.0309 H   0  0  0  0  0
    1.3113   -0.7853   -3.5619 H   0  0  0  0  0
    3.5036    0.9994   -4.7121 H   0  0  0  0  0
    1.7880    1.3661   -4.5652 H   0  0  0  0  0
    1.9056    1.2998   -2.1266 H   0  0  0  0  0
    5.9778    0.3870   -1.7807 H   0  0  0  0  0
    5.5240    1.9953   -2.2681 H   0  0  0  0  0
    5.3955    0.6602   -3.4306 H   0  0  0  0  0
    3.0949    3.3288   -1.5956 H   0  0  0  0  0
    3.2323    3.3941   -4.6605 H   0  0  0  0  0
    3.3676    5.5466   -2.4296 H   0  0  0  0  0
    4.8198    5.4198   -5.1270 H   0  0  0  0  0
    5.9321    5.4586   -2.2782 H   0  0  0  0  0
    5.9549    4.0816   -3.3773 H   0  0  0  0  0
    8.1303    5.2665   -3.3435 H   0  0  0  0  0
    7.4049    5.2339   -4.9478 H   0  0  0  0  0
    7.4366    7.5836   -2.9978 H   0  0  0  0  0
    8.3036    7.4658   -4.5263 H   0  0  0  0  0
    6.2514    8.8667   -4.7090 H   0  0  0  0  0
    6.2021    7.4782   -5.7936 H   0  0  0  0  0
    4.8668    7.6623   -3.0501 H   0  0  0  0  0
    3.7246    9.0673   -4.7204 H   0  0  0  0  0
    3.6415    7.7303   -5.8592 H   0  0  0  0  0
    2.3953    7.8137   -3.0585 H   0  0  0  0  0
    2.3565    5.7321   -5.3086 H   0  0  0  0  0
    0.4309    4.8553   -4.3380 H   0  0  0  0  0
    0.7670    6.6910   -1.8905 H   0  0  0  0  0
    0.9413    4.9229   -1.8656 H   0  0  0  0  0
   -0.6131    5.6785   -2.2560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
M  END

>  <Chemical Name>
Himbacine

>  <PubChem CID>
6436265

>  <Formula>
C22H35NO2

>  <Molecular Weight>
345.527000

>  <IUPAC Name>
(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C

>  <Isomeric SMILES>
C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C

>  <InChI Std. ID>
InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1

>  <InChI Key>
FMPNFDSPHNUFOS-LPJDIUFZSA-N

