
 Angustibalin

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.9142    0.7515   -0.4501 C   0  0  0  0  0
    3.4490    0.7821   -0.3551 C   0  0  0  0  0
    3.9979   -0.6064   -0.7312 C   0  0  0  0  0
    5.4616   -0.6765   -1.1481 C   0  0  0  0  0
    5.8156   -0.2114   -2.5615 C   0  0  0  0  0
    4.8509    0.8092   -3.2088 C   0  0  0  0  0
    4.7403    2.1030   -2.3796 C   0  0  0  0  0
    4.1409    2.0498   -0.9412 C   0  0  0  0  0
    3.2367    3.2620   -0.9059 C   0  0  0  0  0
    2.9805    3.8160   -2.0936 C   0  0  0  0  0
    3.8034    3.0827   -3.0654 C   0  0  0  0  0
    3.7751    3.3323   -4.2604 O   0  0  0  0  0
    6.1151    2.8238   -2.3294 C   0  0  0  0  0
    3.5372    0.2320   -3.3828 O   0  0  0  0  0
    3.1918   -0.1898   -4.6332 C   0  0  0  0  0
    3.8624   -0.0539   -5.6455 O   0  0  0  0  0
    1.8519   -0.8592   -4.6034 C   0  0  0  0  0
    6.0139   -1.5063   -3.2781 C   0  0  0  0  0
    6.2724   -1.7248   -4.5736 C   0  0  0  0  0
    5.9955   -2.6100   -2.3003 C   0  0  0  0  0
    6.1273   -3.7951   -2.5387 O   0  0  0  0  0
    5.8543   -2.0610   -1.0673 O   0  0  0  0  0
    1.4625    1.5762    0.1119 H   0  0  0  0  0
    1.5195   -0.1699   -0.0056 H   0  0  0  0  0
    1.5712    0.8037   -1.4867 H   0  0  0  0  0
    3.6416    0.8629    0.7280 H   0  0  0  0  0
    3.3689   -1.0972   -1.4835 H   0  0  0  0  0
    3.8642   -1.2555    0.1477 H   0  0  0  0  0
    6.0701   -0.1350   -0.4140 H   0  0  0  0  0
    6.8157    0.2403   -2.5124 H   0  0  0  0  0
    5.2594    1.0822   -4.1911 H   0  0  0  0  0
    4.9627    2.2650   -0.2415 H   0  0  0  0  0
    2.7852    3.6240    0.0110 H   0  0  0  0  0
    2.3536    4.6523   -2.3469 H   0  0  0  0  0
    6.5631    2.8944   -3.3272 H   0  0  0  0  0
    6.8212    2.2993   -1.6769 H   0  0  0  0  0
    6.0263    3.8487   -1.9490 H   0  0  0  0  0
    1.8391   -1.6649   -5.3435 H   0  0  0  0  0
    1.0706   -0.1305   -4.8268 H   0  0  0  0  0
    1.6726   -1.3120   -3.6239 H   0  0  0  0  0
    6.4346   -2.7295   -4.9565 H   0  0  0  0  0
    6.3351   -0.9128   -5.2922 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 29  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 31  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
Angustibalin

>  <PubChem CID>
442142

>  <Formula>
C17H20O5

>  <Molecular Weight>
304.342000

>  <IUPAC Name>
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

>  <Isomeric SMILES>
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

>  <InChI Std. ID>
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1

>  <InChI Key>
DCNRYQODUSSOKC-HKHYKUHTSA-N

