102402554
  -OEChem-06252205542D

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    6.8828    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4808    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6325    1.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6148    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102402554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADQSAmAICBoAABgCIAoBQAAACCAAkIAAAiAEECMgMJzaGNBqAcWAl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-phenyl]-2-methyl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methyl-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[[3-ethanoyl-4-methoxy-5-methyl-2,6-bis(oxidanyl)phenyl]methyl]-5-[[4-methoxy-3-methyl-5-(2-methylpropanoyl)-2,6-bis(oxidanyl)phenyl]methyl]-2,4,6-tris(oxidanyl)phenyl]-2-methyl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3-acetyl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-5-(2,6-dihydroxy-3-isobutyryl-4-methoxy-5-methyl-benzyl)-2,4,6-trihydroxy-phenyl]-2-methyl-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H42O12/c1-10-14(4)26(38)23-31(43)20(11-18-27(39)15(5)34(46-8)22(17(7)36)30(18)42)29(41)21(32(23)44)12-19-28(40)16(6)35(47-9)24(33(19)45)25(37)13(2)3/h13-14,39-45H,10-12H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
IDKGXNVKGGQDOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
654.26762677

> <PUBCHEM_MOLECULAR_FORMULA>
C35H42O12

> <PUBCHEM_MOLECULAR_WEIGHT>
654.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
654.26762677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
994

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  20  8
14  17  8
14  21  8
16  20  8
16  21  8
19  31  3
22  26  8
22  28  8
24  32  8
24  33  8
26  27  8
27  30  8
28  29  8
29  30  8
32  36  8
33  37  8
36  38  8
37  38  8

$$$$
