12096289
  -OEChem-04282423132D

 60 65  0     1  0  0  0  0  0999 V2000
    5.5301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5301   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -3.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 26  1  0  0  0  0
  4 56  1  0  0  0  0
  5 27  1  0  0  0  0
  5 57  1  0  0  0  0
  6 28  1  0  0  0  0
  6 58  1  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  8 32  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  1  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 21 29  2  0  0  0  0
 21 41  1  0  0  0  0
 22 30  2  0  0  0  0
 22 42  1  0  0  0  0
 23 31  2  0  0  0  0
 23 43  1  0  0  0  0
 24 32  2  0  0  0  0
 24 44  1  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 33  1  0  0  0  0
 29 37  1  0  0  0  0
 30 34  1  0  0  0  0
 30 38  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 47  1  0  0  0  0
 36 48  1  0  0  0  0
 37 49  1  0  0  0  0
 37 50  1  0  0  0  0
 37 51  1  0  0  0  0
 38 52  1  0  0  0  0
 38 53  1  0  0  0  0
 38 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12096289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAACAAADQSAmAAyBoAAAgCIAqBSAAACAAAkIAAAiAEGCMgIJzaCFRKAcUAl4BUImQeI7PTO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10R)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>R</I>)-1,3,8-trihydroxy-6-methyl-10-[(9<I>S</I>)-2,4,5-trihydroxy-7-methyl-10-oxo-9<I>H</I>-anthracen-9-yl]-10<I>H</I>-anthracen-9-one

> <PUBCHEM_IUPAC_NAME>
(10R)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R)-3-methyl-10-[(9S)-2-methyl-4,5,7-tris(oxidanyl)-10-oxidanylidene-9H-anthracen-9-yl]-1,6,8-tris(oxidanyl)-10H-anthracen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-10-keto-7-methyl-9H-anthracen-9-yl]-10H-anthracen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24+

> <PUBCHEM_IUPAC_INCHIKEY>
UUXPVUHOWQPCSC-PSWAGMNNSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
510.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C30H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
510.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  40  5
11  15  8
11  21  8
12  16  8
12  22  8
13  17  8
13  23  8
14  18  8
14  24  8
15  25  8
16  26  8
17  27  8
18  28  8
21  29  8
22  30  8
23  31  8
24  32  8
25  33  8
26  34  8
27  35  8
28  36  8
29  33  8
30  34  8
31  35  8
32  36  8
9  39  5

$$$$
