76795796
  -OEChem-04292400322D

 83 88  0     1  0  0  0  0  0999 V2000
   10.5168   -0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8034   -3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3201    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022    0.8201    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2020   -0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8201    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022    1.8201    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8443    0.3132    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0522   -0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -0.7284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3083    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.0382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4022    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.8409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4418   -0.1953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8366    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723   -2.0265    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8183    3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715   -1.2603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6821   -2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672   -1.3525    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3853   -2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4688    1.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9147   -0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    2.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -1.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263   -1.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1762   -2.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -2.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287   -0.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -2.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -3.1997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623   -0.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5529   -2.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0345   -1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177   -2.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137   -2.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207   -3.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 71  1  0  0  0  0
  3 21  2  0  0  0  0
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  4 76  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
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 10 18  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
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 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
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 27 62  1  0  0  0  0
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 31 73  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
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 35 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76795796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
943

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAGAAAAYAAAAA0YMEABgAAAGjAAAAAGgAACAAAD1SggAICAAAABgAIAIAQAAIAAAAAAAAAAAFAAAABEBIAAAQCQAAFAAADAAGIzPCPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(1,2-dihydroxy-2-methyl-propyl)-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-(1,2-dihydroxy-2-methylpropyl)-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(1,2-dihydroxy-2-methylpropyl)-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0<SUP>1,21</SUP>.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>.0<SUP>16,21</SUP>]docosan-11-one

> <PUBCHEM_IUPAC_NAME>
8-(1,2-dihydroxy-2-methylpropyl)-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,12,17,17-pentamethyl-8-[2-methyl-1,2-bis(oxidanyl)propyl]-18-oxidanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(1,2-dihydroxy-2-methyl-propyl)-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
TVFYDIBVHPZYML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
488.35017463

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O5

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)O)C)C(C(C)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)O)C)C(C(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.35017463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <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  16  3
11  24  3
13  25  3
19  26  3
22  2  3
23  21  3
26  31  3
30  29  3
32  4  3
6  12  3
7  14  3
9  15  3

$$$$
