6440619
  -OEChem-04282423562D

 86 88  0     1  0  0  0  0  0999 V2000
    8.6260    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    1.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -4.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    3.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030   -0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    0.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6639    0.3544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5428    1.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1691    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    1.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3369   -0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5958   -1.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6980    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6639   -3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -3.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9909   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2094    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7454   -3.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2399    0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0678    2.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7106    3.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    5.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  1  0  0  0
  1 54  1  0  0  0  0
 14  2  1  1  0  0  0
  2 27  1  0  0  0  0
 15  3  1  1  0  0  0
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 22  4  1  1  0  0  0
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 24  5  1  6  0  0  0
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 13 45  1  0  0  0  0
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 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 26  2  0  0  0  0
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 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
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 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 32  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 33  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 76  1  0  0  0  0
 36 40  2  0  0  0  0
 36 77  1  0  0  0  0
 37 41  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 42  2  0  0  0  0
 39 81  1  0  0  0  0
 40 42  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgAACAAAD1SgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgJJjKANRiCcQAlwAELqYfI6PyPgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,5<I>S</I>,6<I>Z</I>,9<I>R</I>,11<I>R</I>,12<I>Z</I>,13<I>a</I><I>S</I>)-4,9,11-triacetyloxy-3<I>a</I>-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13<I>a</I>-octahydro-1<I>H</I>-cyclopenta[12]annulen-1-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-2,5,8,8,12-pentamethyl-3a-oxidanyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopentacyclododecen-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRVXVMOWTHQKHC-NHTJSLHDSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
584.29853298

> <PUBCHEM_MOLECULAR_FORMULA>
C33H44O9

> <PUBCHEM_MOLECULAR_WEIGHT>
584.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.29853298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  1  5
11  43  6
12  18  5
16  21  5
14  2  5
15  3  5
32  35  8
32  36  8
35  39  8
36  40  8
39  42  8
22  4  5
40  42  8
24  5  6

$$$$
