14219439
  -OEChem-04282422582D

 62 64  0     1  0  0  0  0  0999 V2000
    4.4094   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    1.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0354    0.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3033    0.9654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033   -0.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9454    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -0.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1533    2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9534    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.0554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5033    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    0.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    3.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525    2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -0.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -1.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  9  2  1  1  0  0  0
  2 52  1  0  0  0  0
 12  3  1  6  0  0  0
  3 53  1  0  0  0  0
 14  4  1  6  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14219439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAADQAAAAGgAACAAAD1SggAICCAAABgCIAKDSCAIAAAAgAAAIAAFAAAgBFBYAIAACQAAFoAADIAHK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,4aR,5S,6S,6aS,10aS,10bS)-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>R</I>,4<I>a</I><I>R</I>,5<I>S</I>,6<I>S</I>,6<I>a</I><I>S</I>,10<I>a</I><I>S</I>,10<I>b</I><I>S</I>)-3-ethenyl-6,10<I>b</I>-dihydroxy-3,4<I>a</I>,7,7,10<I>a</I>-pentamethyl-1-oxo-5,6,6<I>a</I>,8,9,10-hexahydro-2<I>H</I>-benzo[f]chromen-5-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-6,10b-bis(oxidanyl)-1-oxidanylidene-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,4aR,5S,6S,6aS,10aS,10bS)-6,10b-dihydroxy-1-keto-3,4a,7,7,10a-pentamethyl-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PXYAFNGUEZPJBI-OAUGPMCWSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
394.23553880

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2C(CCCC2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.23553880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  6
9  2  5
22  24  6
12  3  6
14  4  6
7  17  6
8  29  5

$$$$
