
 Salvinorin A

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0365    1.2472   -0.9460 C   0  0  0  0  0
    2.4458    1.5787   -0.5645 C   0  0  0  0  0
    2.9134    2.7056   -0.5571 O   0  0  0  0  0
    3.1424    0.4403   -0.3053 O   0  0  0  0  0
    4.5014    0.6100    0.1153 C   0  0  0  0  0
    5.0624   -0.7871    0.3795 C   0  0  0  0  0
    5.1625   -1.6485   -0.9156 C   0  0  0  0  0
    6.0653   -0.9345   -2.0206 C   0  0  0  0  0
    5.9791   -1.6893   -3.3799 C   0  0  0  0  0
    6.4906   -0.9015   -4.5961 C   0  0  0  0  0
    5.8184    0.4713   -4.7275 C   0  0  0  0  0
    6.2249    1.2036   -5.9916 C   0  0  0  0  0
    6.7415    0.6322   -6.9465 O   0  0  0  0  0
    5.8846    2.5080   -6.0735 O   0  0  0  0  0
    5.4083    3.3367   -4.9814 C   0  0  0  0  0
    5.1184    2.5696   -3.6850 C   0  0  0  0  0
    6.0251    1.3337   -3.4670 C   0  0  0  0  0
    5.4811    0.5068   -2.2529 C   0  0  0  0  0
    5.4224    1.2492   -0.9193 C   0  0  0  0  0
    6.1126    2.2298   -0.6555 O   0  0  0  0  0
    7.4999    1.7718   -3.3205 C   0  0  0  0  0
    6.2898    4.5496   -4.8299 C   0  0  0  0  0
    6.8173    5.1174   -3.6839 C   0  0  0  0  0
    7.5481    6.2230   -3.9749 O   0  0  0  0  0
    7.4964    6.3876   -5.3181 C   0  0  0  0  0
    6.7394    5.3953   -5.8917 C   0  0  0  0  0
    7.5335   -0.9246   -1.5286 C   0  0  0  0  0
    5.5794   -3.0943   -0.5870 C   0  0  0  0  0
    6.0768   -3.8735   -1.3860 O   0  0  0  0  0
    5.2554   -3.4294    0.6921 O   0  0  0  0  0
    5.5854   -4.7706    1.0619 C   0  0  0  0  0
    0.3938    2.1087   -0.7405 H   0  0  0  0  0
    0.6691    0.4078   -0.3499 H   0  0  0  0  0
    0.9935    0.9994   -2.0099 H   0  0  0  0  0
    4.5206    1.1980    1.0409 H   0  0  0  0  0
    4.3952   -1.2786    1.0982 H   0  0  0  0  0
    6.0484   -0.7171    0.8559 H   0  0  0  0  0
    4.1467   -1.7485   -1.3240 H   0  0  0  0  0
    6.5434   -2.6266   -3.3412 H   0  0  0  0  0
    4.9334   -1.9635   -3.5720 H   0  0  0  0  0
    7.5810   -0.8006   -4.5572 H   0  0  0  0  0
    6.2863   -1.4970   -5.4958 H   0  0  0  0  0
    4.7434    0.2752   -4.8618 H   0  0  0  0  0
    4.4436    3.7315   -5.3311 H   0  0  0  0  0
    5.1175    3.2348   -2.8164 H   0  0  0  0  0
    4.0791    2.2143   -3.7581 H   0  0  0  0  0
    4.4192    0.3458   -2.5029 H   0  0  0  0  0
    7.6601    2.4016   -2.4432 H   0  0  0  0  0
    7.8490    2.3450   -4.1839 H   0  0  0  0  0
    8.1912    0.9354   -3.2516 H   0  0  0  0  0
    6.7722    4.8674   -2.6315 H   0  0  0  0  0
    8.0367    7.2402   -5.7068 H   0  0  0  0  0
    6.5317    5.2842   -6.9474 H   0  0  0  0  0
    8.2498   -0.8493   -2.3485 H   0  0  0  0  0
    7.7975   -1.8538   -1.0137 H   0  0  0  0  0
    7.7314   -0.1077   -0.8286 H   0  0  0  0  0
    6.6723   -4.8863    1.1173 H   0  0  0  0  0
    5.1518   -5.4896    0.3595 H   0  0  0  0  0
    5.1640   -4.9608    2.0519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 19  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 38  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
Salvinorin A

>  <PubChem CID>
128563

>  <Formula>
C23H28O8

>  <Molecular Weight>
432.469000

>  <IUPAC Name>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC

>  <Isomeric SMILES>
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1

>  <InChI Key>
OBSYBRPAKCASQB-AGQYDFLVSA-N

