227456
  -OEChem-09272320492D

 76 78  0     0  0  0  0  0  0999 V2000
    4.0174    6.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    9.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    6.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    8.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    9.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    8.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    7.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    6.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    7.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    9.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    6.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    5.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    7.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    9.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    6.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    7.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    9.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    6.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    9.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    5.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   10.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    5.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    9.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    9.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   10.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    5.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471    5.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   11.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   11.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   10.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   10.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   11.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   11.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    4.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8681    4.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6412    5.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    5.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    4.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    4.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    6.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    9.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    9.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    6.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    7.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 65  1  0  0  0  0
  2 24  1  0  0  0  0
  2 66  1  0  0  0  0
  3 29  1  0  0  0  0
  3 69  1  0  0  0  0
  4 30  1  0  0  0  0
  4 70  1  0  0  0  0
  5 31  1  0  0  0  0
  5 71  1  0  0  0  0
  6 32  1  0  0  0  0
  6 72  1  0  0  0  0
  7 39  2  0  0  0  0
  8 40  2  0  0  0  0
  9 42  1  0  0  0  0
  9 76  1  0  0  0  0
 10 42  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  2  0  0  0  0
 18 22  1  0  0  0  0
 18 30  2  0  0  0  0
 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 43  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 39  1  0  0  0  0
 28 32  2  0  0  0  0
 28 40  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGgAACAAADQSgmAIyDsAAAgCIAijSiAACAAAkIAAAiAEEiMgJJjaCFRKAcUEk4BEJmQfK6PSO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
NIOHNDKHQHVLKA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
578.21519728

> <PUBCHEM_MOLECULAR_FORMULA>
C32H34O10

> <PUBCHEM_MOLECULAR_WEIGHT>
578.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.21519728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
11  23  8
12  20  8
12  24  8
13  15  8
13  17  8
13  25  8
14  16  8
14  18  8
14  26  8
15  23  8
15  27  8
16  24  8
16  28  8
17  29  8
18  30  8
19  25  8
20  26  8
27  31  8
28  32  8
29  31  8
30  32  8

$$$$