40465
  -OEChem-05062417232D

 90 93  0     1  0  0  0  0  0999 V2000
    2.8660   -1.7855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328    0.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646    4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694    6.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5268    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6730    3.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.2145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.2855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.2145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.2145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0622    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0810    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    5.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7406    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7855    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9410    3.8766    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8070    4.3766    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9875   -1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1870    5.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2100    4.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
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 20 24  1  0  0  0  0
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 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 58  1  0  0  0  0
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 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
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 26 64  1  0  0  0  0
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 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
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 39 42  1  0  0  0  0
 40 85  1  0  0  0  0
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 43 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAEAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAGgBACAABrxSgmAIyDoAABgCIAiDSCAACAAAgIAQIiAEGCKgZNjaCMRqicAAl4BEPuhfK6PyPABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-bromo-5-hydroxy-phenyl)-4-methoxy-1-methyl-butyl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1<SUP>1,5</SUP>]octadecane-7,11-dione

> <PUBCHEM_IUPAC_NAME>
3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-(2-bromanyl-5-oxidanyl-phenyl)-5-methoxy-pentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-13-oxidanyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2-bromo-5-hydroxy-phenyl)-4-methoxy-1-methyl-butyl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
RHJPBGWFGOAEID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
670.23526

> <PUBCHEM_MOLECULAR_FORMULA>
C32H47BrO10

> <PUBCHEM_MOLECULAR_WEIGHT>
671.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C23CC(C(C(O2)C(C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C23CC(C(C(O2)C(C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
670.23526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
35  10  3
12  14  3
19  14  3
16  25  3
18  26  3
17  2  3
23  28  3
33  29  3
34  32  3
36  38  8
36  39  8
38  41  8
39  42  8
41  43  8
42  43  8
20  5  3

$$$$