159969
  -OEChem-10112120542D

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    4.1328    2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2258   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1953    0.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8685    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
159969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
918

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAICBoAABgCIAqBSAAACCAAkIAAAiAEECMgMJzaGNRqAcWAl4BUIuQeI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methyl-butyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[1-[3-ethanoyl-4-methoxy-5-(3-methylbut-2-enyl)-2,6-bis(oxidanyl)phenyl]-3-methyl-butyl]-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methyl-butyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
KLFWXYAHGSXKAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
554.28796829

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42O8

> <PUBCHEM_MOLECULAR_WEIGHT>
554.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.28796829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
882

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
13  17  8
14  20  8
15  21  8
16  22  8
17  23  8
20  24  8
21  25  8
22  24  8
23  25  8
9  41  3

$$$$
