489940
  -OEChem-12232304592D

 77 82  0     1  0  0  0  0  0999 V2000
    7.5330    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    1.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8704    0.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6464    0.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5124    1.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5124    2.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8623   -0.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9269   -1.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7804    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4064    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656   -1.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683    2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    3.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    3.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029   -0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    1.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018    3.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    2.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3280    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    1.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -2.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    1.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -2.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -1.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -1.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -3.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -3.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100    0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9324    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148    1.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710   -0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170   -0.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472    0.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  6  0  0  0
  8 21  1  0  0  0  0
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  9 20  1  0  0  0  0
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 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 42  1  1  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
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 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
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 24 33  1  0  0  0  0
 25 28  1  0  0  0  0
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 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
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 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
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 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
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 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
489940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
975

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYMGCBIAAAEjAAAAAGgAAAAAAD0SAgAACCAAABACIAKDSCAAAAAAgAAAICAEAAAgABBIAIQACEAAEgAAIIAOKyPCPgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,5<I>R</I>,8<I>R</I>,13<I>S</I>,14<I>R</I>,17<I>S</I>,18<I>R</I>)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracos-15-ene-10,23-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-21H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29-,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHVMSBIGWPPGBF-LHAYROSJSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
452.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
452.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5C=CC4(C2C1)OC3=O)C)(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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  27  6
14  42  5
4  19  5
5  23  6
6  16  6
7  34  6
8  18  6
9  35  5

$$$$
