5324261
  -OEChem-04232402432D

 49 53  0     0  0  0  0  0  0999 V2000
    4.2974   -3.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    0.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    0.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197    2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -3.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -2.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -5.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524   -5.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -4.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -4.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -5.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -5.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232    4.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    5.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    5.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    5.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    5.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    4.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 27  2  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIECAAAAAACRQAAAGgAACAAADESAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNBqCeWOl4BULuQfK7PzOoQADCAAYQABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0<SUP>3,12</SUP>.0<SUP>4,9</SUP>.0<SUP>16,21</SUP>]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_NAME>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,7,18,18-tetramethyl-10,22-bis(oxidanyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5-10,24-25H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CPBXNYZFGKIZDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
392.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4C=CC(O5)(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4C=CC(O5)(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  16  8
10  17  8
11  15  8
11  17  8
11  19  8
12  24  8
13  14  8
13  19  8
14  22  8
15  22  8
16  27  8
24  27  8
3  15  8
3  16  8
9  10  8
9  12  8

$$$$
