
 Himbacine

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.8342   -1.0556   -1.0747 C   0  0  0  0  0
    3.9325   -0.7093   -2.0900 C   0  0  0  0  0
    3.6489   -1.3316   -3.4689 C   0  0  0  0  0
    2.5514   -0.5994   -4.2329 C   0  0  0  0  0
    2.8192    0.9030   -4.2739 C   0  0  0  0  0
    3.0705    1.4630   -2.8596 C   0  0  0  0  0
    4.1548    0.7531   -2.1426 N   0  0  0  0  0
    5.4898    1.0516   -2.6739 C   0  0  0  0  0
    3.2401    2.9680   -2.7680 C   0  0  0  0  0
    3.3326    3.8522   -3.7767 C   0  0  0  0  0
    3.4693    5.3464   -3.5778 C   0  0  0  0  0
    4.8147    5.8874   -4.1617 C   0  0  0  0  0
    6.0444    5.3034   -3.4422 C   0  0  0  0  0
    7.3514    5.8209   -4.0420 C   0  0  0  0  0
    7.4069    7.3439   -4.0818 C   0  0  0  0  0
    6.1836    7.9392   -4.7736 C   0  0  0  0  0
    4.8859    7.4418   -4.1253 C   0  0  0  0  0
    3.6560    8.1003   -4.7779 C   0  0  0  0  0
    2.4109    7.5704   -4.0956 C   0  0  0  0  0
    2.3167    6.0681   -4.2837 C   0  0  0  0  0
    0.8685    5.8083   -3.9070 C   0  0  0  0  0
    0.1872    6.9525   -4.4711 O   0  0  0  0  0
    1.0745    7.9904   -4.6355 C   0  0  0  0  0
    0.7869    9.0821   -5.0932 O   0  0  0  0  0
    0.5477    5.7247   -2.4211 C   0  0  0  0  0
    3.0560   -0.6115   -0.0977 H   0  0  0  0  0
    2.7773   -2.1409   -0.9346 H   0  0  0  0  0
    1.8426   -0.7135   -1.3843 H   0  0  0  0  0
    4.8400   -1.1863   -1.6943 H   0  0  0  0  0
    3.3748   -2.3877   -3.3583 H   0  0  0  0  0
    4.5668   -1.3159   -4.0701 H   0  0  0  0  0
    2.4828   -0.9927   -5.2535 H   0  0  0  0  0
    1.5806   -0.7859   -3.7588 H   0  0  0  0  0
    3.6744    1.0999   -4.9319 H   0  0  0  0  0
    1.9523    1.3993   -4.7279 H   0  0  0  0  0
    2.1445    1.2860   -2.2951 H   0  0  0  0  0
    6.2579    0.5159   -2.1038 H   0  0  0  0  0
    5.7327    2.1115   -2.5589 H   0  0  0  0  0
    5.6068    0.7831   -3.7283 H   0  0  0  0  0
    3.2765    3.3393   -1.7438 H   0  0  0  0  0
    3.3150    3.5039   -4.8074 H   0  0  0  0  0
    3.4414    5.5830   -2.5055 H   0  0  0  0  0
    4.8715    5.5767   -5.2163 H   0  0  0  0  0
    6.0060    5.5574   -2.3754 H   0  0  0  0  0
    6.0467    4.2116   -3.5116 H   0  0  0  0  0
    8.1980    5.4379   -3.4607 H   0  0  0  0  0
    7.4615    5.4276   -5.0601 H   0  0  0  0  0
    7.4701    7.7321   -3.0577 H   0  0  0  0  0
    8.3169    7.6658   -4.6005 H   0  0  0  0  0
    6.2365    9.0330   -4.7194 H   0  0  0  0  0
    6.1978    7.6710   -5.8376 H   0  0  0  0  0
    4.9014    7.7536   -3.0702 H   0  0  0  0  0
    3.7064    9.1904   -4.6704 H   0  0  0  0  0
    3.6304    7.8937   -5.8554 H   0  0  0  0  0
    2.4295    7.8474   -3.0335 H   0  0  0  0  0
    2.3942    5.8557   -5.3642 H   0  0  0  0  0
    0.4937    4.9113   -4.4123 H   0  0  0  0  0
    0.8542    6.6268   -1.8824 H   0  0  0  0  0
    1.0231    4.8596   -1.9527 H   0  0  0  0  0
   -0.5352    5.6380   -2.2788 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>
44302812

>  <Formula>
C22H35NO2

>  <Molecular Weight>
345.527000

>  <IUPAC Name>
(3R,4R,4aS,8aR)-4-[(E)-2-[(2S,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]3CC4C2[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-FIUWNGRQSA-N

